tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride

C37H58ClF3N8O11S3 — CID 161268854

IUPACtert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride
SMILESC[n+]1ccn(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cccc(N)c1.Cc1cccc(NS(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H25N3O4S.C13H23N4O4S.C7H9N.CHF3O3S.ClH/c1-13-6-5-7-14(12-13)17-24(21,22)19-10-8-18(9-11-19)15(20)23-16(2,3)4;1-13(2,3)21-12(18)15-6-9-16(10-7-15)22(19,20)17-8-5-14(4)11-17;1-6-3-2-4-7(8)5-6;2-1(3,4)8(5,6)7;/h5-7,12,17H,8-11H2,1-4H3;5,8,11H,6-7,9-10H2,1-4H3;2-5H,8H2,1H3;(H,5,6,7);1H/q;+1;;;/p-1
InChIKeyZSXPWNIWLXMVHP-UHFFFAOYSA-M
MW979.56 g/mol
LogP4.21
Rot. Bonds5

About tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride

tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride (PubChem CID 161268854) has the molecular formula C37H58ClF3N8O11S3 and a molecular weight of 979.56 g/mol. Its IUPAC name is tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride
PubChem CID161268854
Molecular FormulaC37H58ClF3N8O11S3
Molecular Weight979.56 g/mol
Exact Mass978.30
IUPAC Nametert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride
SMILESC[n+]1ccn(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cccc(N)c1.Cc1cccc(NS(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cl.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C16H25N3O4S.C13H23N4O4S.C7H9N.CHF3O3S.ClH/c1-13-6-5-7-14(12-13)17-24(21,22)19-10-8-18(9-11-19)15(20)23-16(2,3)4;1-13(2,3)21-12(18)15-6-9-16(10-7-15)22(19,20)17-8-5-14(4)11-17;1-6-3-2-4-7(8)5-6;2-1(3,4)8(5,6)7;/h5-7,12,17H,8-11H2,1-4H3;5,8,11H,6-7,9-10H2,1-4H3;2-5H,8H2,1H3;(H,5,6,7);1H/q;+1;;;/p-1
InChIKeyZSXPWNIWLXMVHP-UHFFFAOYSA-M
XLogP4.21
TPSA237.90 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds5
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500979.56
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-[(3-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
CID 126508345
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CID 126507794
tert-butyl 3-(3-methylimidazol-3-ium-1-yl)sulfonyl-1,3-diazetidine-1-carboxylate
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tert-butyl 4-[(4-carbamoyl-2-fluorophenyl)sulfamoyl]piperazine-1-carboxylate
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tert-butyl 5-(3-methylimidazol-3-ium-1-yl)sulfonyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;trifluoromethanesulfonate
CID 86641500
tert-butyl 4-[(3-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 9039069
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CID 58901777
tert-butyl 4-[4-[(3-methylphenyl)carbamoylamino]phenyl]piperazine-1-carboxylate
CID 69449699
tert-butyl 4-(2-bromo-5-methylphenyl)sulfonylpiperazine-1-carboxylate
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tert-butyl 4-[2-(3-methylanilino)-2-oxoethyl]-1,4-diazepane-1-carboxylate
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N-(3-methylphenyl)morpholine-4-sulfonamide
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride?
The IUPAC name of tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride (CID 161268854) is tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride.
What is the SMILES notation for tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride?
The canonical SMILES for tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride is C[n+]1ccn(S(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cc1cccc(N)c1.Cc1cccc(NS(=O)(=O)N2CCN(C(=O)OC(C)(C)C)CC2)c1.Cl.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride?
The InChIKey is ZSXPWNIWLXMVHP-UHFFFAOYSA-M. The full InChI is InChI=1S/C16H25N3O4S.C13H23N4O4S.C7H9N.CHF3O3S.ClH/c1-13-6-5-7-14(12-13)17-24(21,22)19-10-8-18(9-11-19)15(20)23-16(2,3)4;1-13(2,3)21-12(18)15-6-9-16(10-7-15)22(19,20)17-8-5-14(4)11-17;1-6-3-2-4-7(8)5-6;2-1(3,4)8(5,6)7;/h5-7,12,17H,8-11H2,1-4H3;5,8,11H,6-7,9-10H2,1-4H3;2-5H,8H2,1H3;(H,5,6,7);1H/q;+1;;;/p-1.
What are the key properties of tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride?
tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride has a molecular weight of 979.56 g/mol, XLogP of 4.21, 5 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-methylimidazol-3-ium-1-yl)sulfonylpiperazine-1-carboxylate;tert-butyl 4-[(3-methylphenyl)sulfamoyl]piperazine-1-carboxylate;3-methylaniline;trifluoromethanesulfonate;hydrochloride is sourced from PubChem (CID 161268854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).