N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

C30H35N3O6S — CID 133168043

IUPACN-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C30H35N3O6S/c1-21-10-13-24(14-11-21)40(36,37)33-18-6-7-23(20-33)29(34)32-26-9-5-4-8-25(26)30(35)31-17-16-22-12-15-27(38-2)28(19-22)39-3/h4-5,8-15,19,23H,6-7,16-18,20H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyUOPJHXLPERLVAC-UHFFFAOYSA-N
MW565.69 g/mol
LogP4.02
Rot. Bonds10

About N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide

N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 133168043) has the molecular formula C30H35N3O6S and a molecular weight of 565.69 g/mol. Its IUPAC name is N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
PubChem CID133168043
Molecular FormulaC30H35N3O6S
Molecular Weight565.69 g/mol
Exact Mass565.22
IUPAC NameN-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
SMILESCOc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC
InChIInChI=1S/C30H35N3O6S/c1-21-10-13-24(14-11-21)40(36,37)33-18-6-7-23(20-33)29(34)32-26-9-5-4-8-25(26)30(35)31-17-16-22-12-15-27(38-2)28(19-22)39-3/h4-5,8-15,19,23H,6-7,16-18,20H2,1-3H3,(H,31,35)(H,32,34)
InChIKeyUOPJHXLPERLVAC-UHFFFAOYSA-N
XLogP4.02
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.69
LogP ≤ 54.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 2968136
1-[(4-bromophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 43925556
1-(4-chlorophenyl)sulfonyl-N-[2-(2-phenylethylcarbamoyl)phenyl]piperidine-3-carboxamide
CID 133189446
methyl 2-[[1-(3,4-dimethoxyphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 4279924
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[3-[[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methyl]benzoyl]amino]benzamide
CID 43925574
(3R)-N-[2-(cyclohexylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 30156380
1-(benzenesulfonyl)-N-(2-methoxy-5-methylphenyl)piperidine-3-carboxamide
CID 2985320
N-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168030
1-(4-methylphenyl)sulfonyl-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]piperidine-3-carboxamide
CID 133197596
1-[(2,4-dichlorophenyl)methyl]-N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]piperidine-3-carboxamide
CID 43925552
N-[2-(butan-2-ylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133167979
(3S)-N-[2-(furan-2-ylmethylcarbamoyl)phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 125073677

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide (CID 133168043) is N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is COc1ccc(CCNC(=O)c2ccccc2NC(=O)C2CCCN(S(=O)(=O)c3ccc(C)cc3)C2)cc1OC.
What is the InChIKey of N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is UOPJHXLPERLVAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N3O6S/c1-21-10-13-24(14-11-21)40(36,37)33-18-6-7-23(20-33)29(34)32-26-9-5-4-8-25(26)30(35)31-17-16-22-12-15-27(38-2)28(19-22)39-3/h4-5,8-15,19,23H,6-7,16-18,20H2,1-3H3,(H,31,35)(H,32,34).
What are the key properties of N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide?
N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 565.69 g/mol, XLogP of 4.02, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(3,4-dimethoxyphenyl)ethylcarbamoyl]phenyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 133168043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).