(3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide

C24H23Cl2N5O3S — CID 139893998

IUPAC(3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)C2)cc1
InChIInChI=1S/C24H23Cl2N5O3S/c25-20-8-21(26)10-23(9-20)35(33,34)31-7-1-2-19(15-31)24(32)29-13-22-12-28-16-30(22)14-18-5-3-17(11-27)4-6-18/h3-6,8-10,12,16,19H,1-2,7,13-15H2,(H,29,32)/t19-/m0/s1
InChIKeyWWYIBUAIRHLIOM-IBGZPJMESA-N
MW532.45 g/mol
LogP3.83
Rot. Bonds7

About (3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide

(3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide (PubChem CID 139893998) has the molecular formula C24H23Cl2N5O3S and a molecular weight of 532.45 g/mol. Its IUPAC name is (3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
PubChem CID139893998
Molecular FormulaC24H23Cl2N5O3S
Molecular Weight532.45 g/mol
Exact Mass531.09
IUPAC Name(3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide
SMILESN#Cc1ccc(Cn2cncc2CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)C2)cc1
InChIInChI=1S/C24H23Cl2N5O3S/c25-20-8-21(26)10-23(9-20)35(33,34)31-7-1-2-19(15-31)24(32)29-13-22-12-28-16-30(22)14-18-5-3-17(11-27)4-6-18/h3-6,8-10,12,16,19H,1-2,7,13-15H2,(H,29,32)/t19-/m0/s1
InChIKeyWWYIBUAIRHLIOM-IBGZPJMESA-N
XLogP3.83
TPSA108.09 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.45
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-1-(3-chlorophenyl)sulfonyl-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665704
(3S)-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-naphthalen-1-ylsulfonylpiperidine-3-carboxamide
CID 69397042
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenylethyl)piperidine-3-carboxamide
CID 67582042
(3S)-1-[2-(4-chlorophenyl)-2-phenylethyl]-N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 18665699
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]piperidine-3-carboxamide
CID 23291192
N-(2-aminoethyl)-1-(4-cyanophenyl)sulfonylpiperidine-3-carboxamide;hydrochloride
CID 119971084
N-[2-[3-[(4-cyanophenyl)methyl]imidazol-4-yl]ethyl]-1-(2-phenyl-2-piperidin-1-ylethyl)piperidine-3-carboxamide
CID 23291162
1-(4-chlorophenyl)sulfonyl-N-[(4-sulfamoylphenyl)methyl]piperidine-3-carboxamide
CID 43874836
4-[[5-[[[(3S)-1-(2-chlorobenzoyl)pyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 11048052
4-[[5-[[[1-(4-chlorobenzoyl)-2-oxopyrrolidin-3-yl]amino]methyl]imidazol-1-yl]methyl]benzonitrile
CID 56680199
(3S)-1-(4-chlorophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylphenyl)methyl]piperidine-3-carboxamide
CID 35617033
4-[[5-[[4-(cyclohexanecarbonyl)-1,4-diazepan-1-yl]methyl]imidazol-1-yl]methyl]benzonitrile
CID 51350647

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide?
The IUPAC name of (3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide (CID 139893998) is (3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide.
What is the SMILES notation for (3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide?
The canonical SMILES for (3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide is N#Cc1ccc(Cn2cncc2CNC(=O)[C@H]2CCCN(S(=O)(=O)c3cc(Cl)cc(Cl)c3)C2)cc1.
What is the InChIKey of (3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide?
The InChIKey is WWYIBUAIRHLIOM-IBGZPJMESA-N. The full InChI is InChI=1S/C24H23Cl2N5O3S/c25-20-8-21(26)10-23(9-20)35(33,34)31-7-1-2-19(15-31)24(32)29-13-22-12-28-16-30(22)14-18-5-3-17(11-27)4-6-18/h3-6,8-10,12,16,19H,1-2,7,13-15H2,(H,29,32)/t19-/m0/s1.
What are the key properties of (3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide?
(3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide has a molecular weight of 532.45 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-N-[[3-[(4-cyanophenyl)methyl]imidazol-4-yl]methyl]-1-(3,5-dichlorophenyl)sulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 139893998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).