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2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

C29H33N3O4S — CID 30200185

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H33N3O4S/c1-22(2)25-14-16-26(17-15-25)32(37(35,36)27-7-4-3-5-8-27)21-28(33)30-19-23-10-12-24(13-11-23)20-31-18-6-9-29(31)34/h3-5,7-8,10-17,22H,6,9,18-21H2,1-2H3,(H,30,33)
InChIKeyAHHHKDYAFUHNPR-UHFFFAOYSA-N
MW519.67 g/mol
LogP4.44
Rot. Bonds10

About 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide

2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (PubChem CID 30200185) has the molecular formula C29H33N3O4S and a molecular weight of 519.67 g/mol. Its IUPAC name is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
PubChem CID30200185
Molecular FormulaC29H33N3O4S
Molecular Weight519.67 g/mol
Exact Mass519.22
IUPAC Name2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide
SMILESCC(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H33N3O4S/c1-22(2)25-14-16-26(17-15-25)32(37(35,36)27-7-4-3-5-8-27)21-28(33)30-19-23-10-12-24(13-11-23)20-31-18-6-9-29(31)34/h3-5,7-8,10-17,22H,6,9,18-21H2,1-2H3,(H,30,33)
InChIKeyAHHHKDYAFUHNPR-UHFFFAOYSA-N
XLogP4.44
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.67
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The IUPAC name of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide (CID 30200185) is 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is CC(C)c1ccc(N(CC(=O)NCc2ccc(CN3CCCC3=O)cc2)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
The InChIKey is AHHHKDYAFUHNPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O4S/c1-22(2)25-14-16-26(17-15-25)32(37(35,36)27-7-4-3-5-8-27)21-28(33)30-19-23-10-12-24(13-11-23)20-31-18-6-9-29(31)34/h3-5,7-8,10-17,22H,6,9,18-21H2,1-2H3,(H,30,33).
What are the key properties of 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide?
2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide has a molecular weight of 519.67 g/mol, XLogP of 4.44, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]-N-[[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]acetamide is sourced from PubChem (CID 30200185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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