1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide

C31H36N4O6S — CID 46110528

IUPAC1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(NC(=O)/C=C/c3ccccc3)ccc2N2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C31H36N4O6S/c1-40-27-12-8-23(20-28(27)41-2)14-17-33-42(38,39)29-21-25(34-30(36)13-9-22-6-4-3-5-7-22)10-11-26(29)35-18-15-24(16-19-35)31(32)37/h3-13,20-21,24,33H,14-19H2,1-2H3,(H2,32,37)(H,34,36)/b13-9+
InChIKeyWXYNDFIVDBNWRX-UKTHLTGXSA-N
MW592.72 g/mol
LogP3.58
Rot. Bonds12

About 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide

1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide (PubChem CID 46110528) has the molecular formula C31H36N4O6S and a molecular weight of 592.72 g/mol. Its IUPAC name is 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide
PubChem CID46110528
Molecular FormulaC31H36N4O6S
Molecular Weight592.72 g/mol
Exact Mass592.24
IUPAC Name1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide
SMILESCOc1ccc(CCNS(=O)(=O)c2cc(NC(=O)/C=C/c3ccccc3)ccc2N2CCC(C(N)=O)CC2)cc1OC
InChIInChI=1S/C31H36N4O6S/c1-40-27-12-8-23(20-28(27)41-2)14-17-33-42(38,39)29-21-25(34-30(36)13-9-22-6-4-3-5-7-22)10-11-26(29)35-18-15-24(16-19-35)31(32)37/h3-13,20-21,24,33H,14-19H2,1-2H3,(H2,32,37)(H,34,36)/b13-9+
InChIKeyWXYNDFIVDBNWRX-UKTHLTGXSA-N
XLogP3.58
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.72
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-(pentanoylamino)phenyl]piperidine-4-carboxamide
CID 46110521
N-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylphenyl]heptanamide
CID 46110215
ethyl 4-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylanilino]-4-oxobutanoate
CID 46110216
3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979592
N-(3-amino-4-methoxyphenyl)-3-phenylprop-2-enamide
CID 74572950
(E)-3-[3-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]phenyl]prop-2-enoic acid
CID 67019612
2-(3,4-dimethoxyphenyl)-N-[3-[(4-methoxyphenyl)sulfamoyl]-4-pyrrolidin-1-ylphenyl]acetamide
CID 4853933
1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
CID 93018894
N-(2-methoxyethyl)-2-(4-methylpiperidin-1-yl)-5-[[(E)-3-phenylprop-2-enoyl]amino]benzamide
CID 42757196
(E)-N-[4-(4-ethylpiperazin-1-yl)-3-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-3-phenylprop-2-enamide
CID 93018756
5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 25179868
1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 46110555

Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide (CID 46110528) is 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide is COc1ccc(CCNS(=O)(=O)c2cc(NC(=O)/C=C/c3ccccc3)ccc2N2CCC(C(N)=O)CC2)cc1OC.
What is the InChIKey of 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide?
The InChIKey is WXYNDFIVDBNWRX-UKTHLTGXSA-N. The full InChI is InChI=1S/C31H36N4O6S/c1-40-27-12-8-23(20-28(27)41-2)14-17-33-42(38,39)29-21-25(34-30(36)13-9-22-6-4-3-5-7-22)10-11-26(29)35-18-15-24(16-19-35)31(32)37/h3-13,20-21,24,33H,14-19H2,1-2H3,(H2,32,37)(H,34,36)/b13-9+.
What are the key properties of 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide?
1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide has a molecular weight of 592.72 g/mol, XLogP of 3.58, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(3,4-dimethoxyphenyl)ethylsulfamoyl]-4-[[(E)-3-phenylprop-2-enoyl]amino]phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 46110528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).