4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide

C25H33N3O3S — CID 31645452

IUPAC4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-26(20-22-10-4-5-11-24(22)27-16-8-9-17-27)25(29)21-12-14-23(15-13-21)32(30,31)28-18-6-2-3-7-19-28/h4-5,10-15H,2-3,6-9,16-20H2,1H3
InChIKeyRXNWJCPSDCPJLM-UHFFFAOYSA-N
MW455.62 g/mol
LogP4.12
Rot. Bonds6

About 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide

4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide (PubChem CID 31645452) has the molecular formula C25H33N3O3S and a molecular weight of 455.62 g/mol. Its IUPAC name is 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
PubChem CID31645452
Molecular FormulaC25H33N3O3S
Molecular Weight455.62 g/mol
Exact Mass455.22
IUPAC Name4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
SMILESCN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H33N3O3S/c1-26(20-22-10-4-5-11-24(22)27-16-8-9-17-27)25(29)21-12-14-23(15-13-21)32(30,31)28-18-6-2-3-7-19-28/h4-5,10-15H,2-3,6-9,16-20H2,1H3
InChIKeyRXNWJCPSDCPJLM-UHFFFAOYSA-N
XLogP4.12
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.62
LogP ≤ 54.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonamido)-N-methyl-N-[(2-piperidin-1-ylphenyl)methyl]benzamide
CID 24551665
4-(methanesulfonamido)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 35437808
N,3,4-trimethyl-N-[(2-piperidin-1-ylphenyl)methyl]benzamide
CID 22109708
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-piperidin-1-ylsulfonylbenzamide
CID 17477585
3-(dimethylsulfamoyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 43017886
N-[(2,4-dimethylphenyl)methyl]-N-methyl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9227950
N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]pyrimidine-5-carboxamide
CID 75484966
3,5-dichloro-4-methoxy-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55415889
4-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 8960788
3-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide
CID 55415750
N-benzyl-N-ethyl-4-piperidin-1-ylsulfonylbenzamide
CID 9098546
N-[2-(2-chlorophenoxy)ethyl]-N-methyl-4-piperidin-1-ylsulfonylbenzamide
CID 24551180

Frequently Asked Questions

What is the IUPAC name of 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide?
The IUPAC name of 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide (CID 31645452) is 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide.
What is the SMILES notation for 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide?
The canonical SMILES for 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide is CN(Cc1ccccc1N1CCCC1)C(=O)c1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide?
The InChIKey is RXNWJCPSDCPJLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O3S/c1-26(20-22-10-4-5-11-24(22)27-16-8-9-17-27)25(29)21-12-14-23(15-13-21)32(30,31)28-18-6-2-3-7-19-28/h4-5,10-15H,2-3,6-9,16-20H2,1H3.
What are the key properties of 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide?
4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide has a molecular weight of 455.62 g/mol, XLogP of 4.12, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(azepan-1-ylsulfonyl)-N-methyl-N-[(2-pyrrolidin-1-ylphenyl)methyl]benzamide is sourced from PubChem (CID 31645452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).