bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine

C96H116F6N22O20S9+2 — CID 161380264

IUPACbis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine
SMILESCOS(=O)(=O)C(F)(F)F.COS(=O)(=O)C(F)(F)F.C[n+]1ccn(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.C[n+]1ccn(S(=O)(=O)n2ccnc2)c1.Cc1cc(SCCc2ccccc2)ccc1N.Cc1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1.O=C=O.O=C=O.O=S(=O)(N1CCN(c2ccccc2)CC1)n1ccnc1.O=S(=O)(n1ccnc1)n1ccnc1.c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C25H29N3O2S2.C15H17NS.C14H19N4O2S.C13H16N4O2S.C10H14N2.C7H9N4O2S.C6H6N4O2S.2C2H3F3O3S.2CO2/c1-21-20-24(31-19-14-22-8-4-2-5-9-22)12-13-25(21)26-32(29,30)28-17-15-27(16-18-28)23-10-6-3-7-11-23;1-12-11-14(7-8-15(12)16)17-10-9-13-5-3-2-4-6-13;1-15-7-10-18(13-15)21(19,20)17-11-8-16(9-12-17)14-5-3-2-4-6-14;18-20(19,17-7-6-14-12-17)16-10-8-15(9-11-16)13-4-2-1-3-5-13;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-9-4-5-11(7-9)14(12,13)10-3-2-8-6-10;11-13(12,9-3-1-7-5-9)10-4-2-8-6-10;2*1-8-9(6,7)2(3,4)5;2*2-1-3/h2-13,20,26H,14-19H2,1H3;2-8,11H,9-10,16H2,1H3;2-7,10,13H,8-9,11-12H2,1H3;1-7,12H,8-11H2;1-5,11H,6-9H2;2-7H,1H3;1-6H;2*1H3;;/q;;+1;;;+1;;;;;
InChIKeyVRPXTGCTRUCXQA-UHFFFAOYSA-N
MW2300.71 g/mol
LogP9.51
Rot. Bonds25

About bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine

bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine (PubChem CID 161380264) has the molecular formula C96H116F6N22O20S9+2 and a molecular weight of 2300.71 g/mol. Its IUPAC name is bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine.

Molecular Properties

Compound Namebis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine
PubChem CID161380264
Molecular FormulaC96H116F6N22O20S9+2
Molecular Weight2300.71 g/mol
Exact Mass2298.61
IUPAC Namebis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine
SMILESCOS(=O)(=O)C(F)(F)F.COS(=O)(=O)C(F)(F)F.C[n+]1ccn(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.C[n+]1ccn(S(=O)(=O)n2ccnc2)c1.Cc1cc(SCCc2ccccc2)ccc1N.Cc1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1.O=C=O.O=C=O.O=S(=O)(N1CCN(c2ccccc2)CC1)n1ccnc1.O=S(=O)(n1ccnc1)n1ccnc1.c1ccc(N2CCNCC2)cc1
InChIInChI=1S/C25H29N3O2S2.C15H17NS.C14H19N4O2S.C13H16N4O2S.C10H14N2.C7H9N4O2S.C6H6N4O2S.2C2H3F3O3S.2CO2/c1-21-20-24(31-19-14-22-8-4-2-5-9-22)12-13-25(21)26-32(29,30)28-17-15-27(16-18-28)23-10-6-3-7-11-23;1-12-11-14(7-8-15(12)16)17-10-9-13-5-3-2-4-6-13;1-15-7-10-18(13-15)21(19,20)17-11-8-16(9-12-17)14-5-3-2-4-6-14;18-20(19,17-7-6-14-12-17)16-10-8-15(9-11-16)13-4-2-1-3-5-13;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-9-4-5-11(7-9)14(12,13)10-3-2-8-6-10;11-13(12,9-3-1-7-5-9)10-4-2-8-6-10;2*1-8-9(6,7)2(3,4)5;2*2-1-3/h2-13,20,26H,14-19H2,1H3;2-8,11H,9-10,16H2,1H3;2-7,10,13H,8-9,11-12H2,1H3;1-7,12H,8-11H2;1-5,11H,6-9H2;2-7H,1H3;1-6H;2*1H3;;/q;;+1;;;+1;;;;;
InChIKeyVRPXTGCTRUCXQA-UHFFFAOYSA-N
XLogP9.51
TPSA487.38 Ų
H-Bond Donors3
H-Bond Acceptors38
Rotatable Bonds25
Heavy Atoms153
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002300.71
LogP ≤ 59.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1038

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-(1-cyclopropylimidazol-4-yl)-4-ethylsulfonylaniline;N-benzyl-4-ethylsulfonyl-2-(1-propan-2-ylimidazol-4-yl)aniline;(1R)-N-[4-ethylsulfonyl-2-(1-methylimidazol-4-yl)phenyl]-1,2,3,4-tetrahydronaphthalen-1-amine;N-[2-(1-methylimidazol-4-yl)-4-methylsulfonylphenyl]-4-(trifluoromethyl)pyridin-2-amine;3-(1-methylimidazol-4-yl)-4-[[4-(trifluoromethyl)-2-pyridinyl]amino]benzenesulfonamide
CID 157173167
5-ethylsulfonyl-3-(1-methylimidazol-4-yl)-N-[(1R)-1-phenylethyl]pyridin-2-amine;5-ethylsulfonyl-3-(1-methylimidazol-4-yl)-N-[(1S)-1-phenylethyl]pyridin-2-amine;N-[4-ethylsulfonyl-2-(1-methylimidazol-4-yl)phenyl]-4-(trifluoromethyl)pyridin-2-amine;5-ethylsulfonyl-3-(1-methylimidazol-4-yl)-N-[3-(trifluoromethyl)phenyl]pyridin-2-amine
CID 161588099

Frequently Asked Questions

What is the IUPAC name of bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine?
The IUPAC name of bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine (CID 161380264) is bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine.
What is the SMILES notation for bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine?
The canonical SMILES for bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine is COS(=O)(=O)C(F)(F)F.COS(=O)(=O)C(F)(F)F.C[n+]1ccn(S(=O)(=O)N2CCN(c3ccccc3)CC2)c1.C[n+]1ccn(S(=O)(=O)n2ccnc2)c1.Cc1cc(SCCc2ccccc2)ccc1N.Cc1cc(SCCc2ccccc2)ccc1NS(=O)(=O)N1CCN(c2ccccc2)CC1.O=C=O.O=C=O.O=S(=O)(N1CCN(c2ccccc2)CC1)n1ccnc1.O=S(=O)(n1ccnc1)n1ccnc1.c1ccc(N2CCNCC2)cc1.
What is the InChIKey of bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine?
The InChIKey is VRPXTGCTRUCXQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S2.C15H17NS.C14H19N4O2S.C13H16N4O2S.C10H14N2.C7H9N4O2S.C6H6N4O2S.2C2H3F3O3S.2CO2/c1-21-20-24(31-19-14-22-8-4-2-5-9-22)12-13-25(21)26-32(29,30)28-17-15-27(16-18-28)23-10-6-3-7-11-23;1-12-11-14(7-8-15(12)16)17-10-9-13-5-3-2-4-6-13;1-15-7-10-18(13-15)21(19,20)17-11-8-16(9-12-17)14-5-3-2-4-6-14;18-20(19,17-7-6-14-12-17)16-10-8-15(9-11-16)13-4-2-1-3-5-13;1-2-4-10(5-3-1)12-8-6-11-7-9-12;1-9-4-5-11(7-9)14(12,13)10-3-2-8-6-10;11-13(12,9-3-1-7-5-9)10-4-2-8-6-10;2*1-8-9(6,7)2(3,4)5;2*2-1-3/h2-13,20,26H,14-19H2,1H3;2-8,11H,9-10,16H2,1H3;2-7,10,13H,8-9,11-12H2,1H3;1-7,12H,8-11H2;1-5,11H,6-9H2;2-7H,1H3;1-6H;2*1H3;;/q;;+1;;;+1;;;;;.
What are the key properties of bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine?
bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine has a molecular weight of 2300.71 g/mol, XLogP of 9.51, 25 rotatable bonds, 3 hydrogen bond donors, and 38 hydrogen bond acceptors.
Where does this data come from?
All data for bis(carbon dioxide);1-imidazol-1-ylsulfonylimidazole;1-imidazol-1-ylsulfonyl-3-methylimidazol-3-ium;1-imidazol-1-ylsulfonyl-4-phenylpiperazine;1-(3-methylimidazol-3-ium-1-yl)sulfonyl-4-phenylpiperazine;2-methyl-4-(2-phenylethylsulfanyl)aniline;N-[2-methyl-4-(2-phenylethylsulfanyl)phenyl]-4-phenylpiperazine-1-sulfonamide;bis(methyl trifluoromethanesulfonate);1-phenylpiperazine is sourced from PubChem (CID 161380264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).