1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide

C29H34N4O6S — CID 46110555

IUPAC1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(N3CCC(C(N)=O)CC3)c(S(=O)(=O)NC(C)c3ccccc3)c2)c1
InChIInChI=1S/C29H34N4O6S/c1-19(20-7-5-4-6-8-20)32-40(36,37)27-17-23(9-10-26(27)33-13-11-21(12-14-33)28(30)34)31-29(35)22-15-24(38-2)18-25(16-22)39-3/h4-10,15-19,21,32H,11-14H2,1-3H3,(H2,30,34)(H,31,35)
InChIKeyQOIJODHMVUPNDE-UHFFFAOYSA-N
MW566.68 g/mol
LogP3.70
Rot. Bonds10

About 1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide

1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide (PubChem CID 46110555) has the molecular formula C29H34N4O6S and a molecular weight of 566.68 g/mol. Its IUPAC name is 1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
PubChem CID46110555
Molecular FormulaC29H34N4O6S
Molecular Weight566.68 g/mol
Exact Mass566.22
IUPAC Name1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
SMILESCOc1cc(OC)cc(C(=O)Nc2ccc(N3CCC(C(N)=O)CC3)c(S(=O)(=O)NC(C)c3ccccc3)c2)c1
InChIInChI=1S/C29H34N4O6S/c1-19(20-7-5-4-6-8-20)32-40(36,37)27-17-23(9-10-26(27)33-13-11-21(12-14-33)28(30)34)31-29(35)22-15-24(38-2)18-25(16-22)39-3/h4-10,15-19,21,32H,11-14H2,1-3H3,(H2,30,34)(H,31,35)
InChIKeyQOIJODHMVUPNDE-UHFFFAOYSA-N
XLogP3.70
TPSA140.06 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.68
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2-phenoxyacetyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide
CID 42882175
1-[4-[(2-chloroacetyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-4-carboxamide
CID 93018894
N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-3-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]-2-methylpropanamide
CID 98197924
ethyl 1-[4-[(4-bromobenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-3-carboxylate
CID 46110471
1-[2-[[(2R)-butan-2-yl]sulfamoyl]-4-[(2-fluorobenzoyl)amino]phenyl]piperidine-4-carboxamide
CID 93018883
3,5-dimethoxy-N-[4-pyrrolidin-1-yl-3-[[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]sulfamoyl]phenyl]benzamide
CID 98423821
N-[4-(4-ethylpiperazin-1-yl)-3-(1-phenylethylsulfamoyl)phenyl]-2-methoxybenzamide
CID 46110278
2-fluoro-N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]benzamide
CID 46110417
ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98640087
ethyl (3S)-1-[4-[(3-chlorobenzoyl)amino]-2-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]piperidine-3-carboxylate
CID 98410189
N-[4-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(1-phenylethylsulfamoyl)phenyl]-2-phenylacetamide
CID 46110405
3-[[(1S)-1-phenylethyl]sulfamoyl]-4-pyrrolidin-1-ylbenzoic acid
CID 99979248

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide?
The IUPAC name of 1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide (CID 46110555) is 1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide is COc1cc(OC)cc(C(=O)Nc2ccc(N3CCC(C(N)=O)CC3)c(S(=O)(=O)NC(C)c3ccccc3)c2)c1.
What is the InChIKey of 1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide?
The InChIKey is QOIJODHMVUPNDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O6S/c1-19(20-7-5-4-6-8-20)32-40(36,37)27-17-23(9-10-26(27)33-13-11-21(12-14-33)28(30)34)31-29(35)22-15-24(38-2)18-25(16-22)39-3/h4-10,15-19,21,32H,11-14H2,1-3H3,(H2,30,34)(H,31,35).
What are the key properties of 1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide?
1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide has a molecular weight of 566.68 g/mol, XLogP of 3.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,5-dimethoxybenzoyl)amino]-2-(1-phenylethylsulfamoyl)phenyl]piperidine-4-carboxamide is sourced from PubChem (CID 46110555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).