bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride

C75H109Cl2N9O16S3 — CID 160658026

IUPACbis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
SMILESCN1CCC(Oc2ccc(N)cc2)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)O)c(C)c1.Cl.Cl
InChIInChI=1S/2C25H35N3O5S.C13H19NO5S.C12H18N2O.2ClH/c2*1-18-16-23(32-5)17-19(2)25(18)34(30,31)28(4)15-12-24(29)26-20-6-8-21(9-7-20)33-22-10-13-27(3)14-11-22;1-9-7-11(19-4)8-10(2)13(9)20(17,18)14(3)6-5-12(15)16;1-14-8-6-12(7-9-14)15-11-4-2-10(13)3-5-11;;/h2*6-9,16-17,22H,10-15H2,1-5H3,(H,26,29);7-8H,5-6H2,1-4H3,(H,15,16);2-5,12H,6-9,13H2,1H3;2*1H
InChIKeyPDQSUGGBDSLBTO-UHFFFAOYSA-N
MW1559.85 g/mol
LogP10.86
Rot. Bonds26

About bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride

bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride (PubChem CID 160658026) has the molecular formula C75H109Cl2N9O16S3 and a molecular weight of 1559.85 g/mol. Its IUPAC name is bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride.

Molecular Properties

Compound Namebis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
PubChem CID160658026
Molecular FormulaC75H109Cl2N9O16S3
Molecular Weight1559.85 g/mol
Exact Mass1557.65
IUPAC Namebis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride
SMILESCN1CCC(Oc2ccc(N)cc2)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)O)c(C)c1.Cl.Cl
InChIInChI=1S/2C25H35N3O5S.C13H19NO5S.C12H18N2O.2ClH/c2*1-18-16-23(32-5)17-19(2)25(18)34(30,31)28(4)15-12-24(29)26-20-6-8-21(9-7-20)33-22-10-13-27(3)14-11-22;1-9-7-11(19-4)8-10(2)13(9)20(17,18)14(3)6-5-12(15)16;1-14-8-6-12(7-9-14)15-11-4-2-10(13)3-5-11;;/h2*6-9,16-17,22H,10-15H2,1-5H3,(H,26,29);7-8H,5-6H2,1-4H3,(H,15,16);2-5,12H,6-9,13H2,1H3;2*1H
InChIKeyPDQSUGGBDSLBTO-UHFFFAOYSA-N
XLogP10.86
TPSA298.76 Ų
H-Bond Donors4
H-Bond Acceptors19
Rotatable Bonds26
Heavy Atoms105
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001559.85
LogP ≤ 510.86
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1019

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride with MolForge

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Related Compounds

4-methoxy-N,2,6-trimethyl-N-[4-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-oxobutyl]benzenesulfonamide
CID 58116121
N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 24849820
3-[(4-methoxy-2-methylphenyl)sulfonyl-methylamino]-N-[4-[(1-methylpiperidin-4-yl)methylamino]phenyl]propanamide
CID 143632335
4-(dimethylamino)-N-[4-[3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoylamino]phenyl]butanamide
CID 59597782
N-[4-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]phenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597670
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]phenyl]propanamide
CID 24849236
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;bis(N-[4-[4-(dimethylamino)piperidin-1-yl]phenyl]-2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetamide);2-[2-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]ethoxy]acetic acid
CID 157489019
5-[4-(1-methylpiperidin-4-yl)oxyanilino]-5-oxopentanoic acid
CID 131939316
2-[methyl-(4-methylphenyl)sulfonylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]acetamide
CID 71825357
N-[4-(4-aminophenyl)-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide
CID 58116192
3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[2-[(3-methyl-1,2,4,5-tetrahydro-3-benzazepin-7-yl)oxy]ethyl]propanamide
CID 59598005
N-[4-[4-(dimethylamino)piperidin-1-yl]-2-methylphenyl]-3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanamide
CID 59597790

Frequently Asked Questions

What is the IUPAC name of bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride?
The IUPAC name of bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride (CID 160658026) is bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride.
What is the SMILES notation for bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride?
The canonical SMILES for bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride is CN1CCC(Oc2ccc(N)cc2)CC1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)Nc2ccc(OC3CCN(C)CC3)cc2)c(C)c1.COc1cc(C)c(S(=O)(=O)N(C)CCC(=O)O)c(C)c1.Cl.Cl.
What is the InChIKey of bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride?
The InChIKey is PDQSUGGBDSLBTO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H35N3O5S.C13H19NO5S.C12H18N2O.2ClH/c2*1-18-16-23(32-5)17-19(2)25(18)34(30,31)28(4)15-12-24(29)26-20-6-8-21(9-7-20)33-22-10-13-27(3)14-11-22;1-9-7-11(19-4)8-10(2)13(9)20(17,18)14(3)6-5-12(15)16;1-14-8-6-12(7-9-14)15-11-4-2-10(13)3-5-11;;/h2*6-9,16-17,22H,10-15H2,1-5H3,(H,26,29);7-8H,5-6H2,1-4H3,(H,15,16);2-5,12H,6-9,13H2,1H3;2*1H.
What are the key properties of bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride?
bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride has a molecular weight of 1559.85 g/mol, XLogP of 10.86, 26 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]propanamide);3-[(4-methoxy-2,6-dimethylphenyl)sulfonyl-methylamino]propanoic acid;4-(1-methylpiperidin-4-yl)oxyaniline;dihydrochloride is sourced from PubChem (CID 160658026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).