N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide

C25H31Cl2N3O3S — CID 43925168

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C25H31Cl2N3O3S/c26-23-12-7-19(16-24(23)27)17-29-13-5-6-20(18-29)25(31)28-21-8-10-22(11-9-21)34(32,33)30-14-3-1-2-4-15-30/h7-12,16,20H,1-6,13-15,17-18H2,(H,28,31)
InChIKeyZTKYZGNBRDIAOX-UHFFFAOYSA-N
MW524.51 g/mol
LogP5.41
Rot. Bonds6

About N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide (PubChem CID 43925168) has the molecular formula C25H31Cl2N3O3S and a molecular weight of 524.51 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
PubChem CID43925168
Molecular FormulaC25H31Cl2N3O3S
Molecular Weight524.51 g/mol
Exact Mass523.15
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide
SMILESO=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C25H31Cl2N3O3S/c26-23-12-7-19(16-24(23)27)17-29-13-5-6-20(18-29)25(31)28-21-8-10-22(11-9-21)34(32,33)30-14-3-1-2-4-15-30/h7-12,16,20H,1-6,13-15,17-18H2,(H,28,31)
InChIKeyZTKYZGNBRDIAOX-UHFFFAOYSA-N
XLogP5.41
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.51
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3,4-dichlorophenyl)methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 43922106
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(2,6-dichlorophenyl)methyl]piperidine-3-carboxamide
CID 43925169
1-benzyl-N-(3,4-dichlorophenyl)piperidine-3-carboxamide
CID 43925060
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673047
(3S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 100673660
(3R)-N-(3,4-dichlorophenyl)-1-(4-fluorophenyl)sulfonylpiperidine-3-carboxamide
CID 26687837
2-(3,4-dichlorophenyl)-N-(4-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 2425143
(3R)-1-(4-chlorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 100673677
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carboxamide
CID 43934663
1-[[3-(2,4-dichlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-(4-piperidin-1-ylsulfonylphenyl)piperidine-3-carboxamide
CID 43934579
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-(4-chlorophenyl)-1-(4-chlorophenyl)sulfonylpiperidine-3-carboxamide
CID 16862472

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide (CID 43925168) is N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide is O=C(Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1)C1CCCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
The InChIKey is ZTKYZGNBRDIAOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31Cl2N3O3S/c26-23-12-7-19(16-24(23)27)17-29-13-5-6-20(18-29)25(31)28-21-8-10-22(11-9-21)34(32,33)30-14-3-1-2-4-15-30/h7-12,16,20H,1-6,13-15,17-18H2,(H,28,31).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide has a molecular weight of 524.51 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-1-[(3,4-dichlorophenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 43925168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).