N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide

C25H31N3O4S — CID 3501060

IUPACN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C25H31N3O4S/c1-19-11-12-22(16-23(19)33(31,32)28-13-7-2-3-8-14-28)26-25(30)21-15-24(29)27(18-21)17-20-9-5-4-6-10-20/h4-6,9-12,16,21H,2-3,7-8,13-15,17-18H2,1H3,(H,26,30)
InChIKeyCZHHBZCZKSPWOI-UHFFFAOYSA-N
MW469.61 g/mol
LogP3.55
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide

N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide (PubChem CID 3501060) has the molecular formula C25H31N3O4S and a molecular weight of 469.61 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
PubChem CID3501060
Molecular FormulaC25H31N3O4S
Molecular Weight469.61 g/mol
Exact Mass469.20
IUPAC NameN-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide
SMILESCc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C25H31N3O4S/c1-19-11-12-22(16-23(19)33(31,32)28-13-7-2-3-8-14-28)26-25(30)21-15-24(29)27(18-21)17-20-9-5-4-6-10-20/h4-6,9-12,16,21H,2-3,7-8,13-15,17-18H2,1H3,(H,26,30)
InChIKeyCZHHBZCZKSPWOI-UHFFFAOYSA-N
XLogP3.55
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.61
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide (CID 3501060) is N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide is Cc1ccc(NC(=O)C2CC(=O)N(Cc3ccccc3)C2)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
The InChIKey is CZHHBZCZKSPWOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O4S/c1-19-11-12-22(16-23(19)33(31,32)28-13-7-2-3-8-14-28)26-25(30)21-15-24(29)27(18-21)17-20-9-5-4-6-10-20/h4-6,9-12,16,21H,2-3,7-8,13-15,17-18H2,1H3,(H,26,30).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide?
N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide has a molecular weight of 469.61 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)-4-methylphenyl]-1-benzyl-5-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 3501060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).