4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide

C30H38N4O5S — CID 20581103

IUPAC4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
SMILESCC(=O)c1cccc(-c2ccc(S(=O)(=O)NC3CCCN(CC(=O)N4CCCC4CN4CCCC4)C3=O)cc2)c1
InChIInChI=1S/C30H38N4O5S/c1-22(35)24-7-4-8-25(19-24)23-11-13-27(14-12-23)40(38,39)31-28-10-6-17-33(30(28)37)21-29(36)34-18-5-9-26(34)20-32-15-2-3-16-32/h4,7-8,11-14,19,26,28,31H,2-3,5-6,9-10,15-18,20-21H2,1H3
InChIKeyDELWHNGCXDSKTI-UHFFFAOYSA-N
MW566.72 g/mol
LogP2.91
Rot. Bonds9

About 4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide

4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (PubChem CID 20581103) has the molecular formula C30H38N4O5S and a molecular weight of 566.72 g/mol. Its IUPAC name is 4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
PubChem CID20581103
Molecular FormulaC30H38N4O5S
Molecular Weight566.72 g/mol
Exact Mass566.26
IUPAC Name4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
SMILESCC(=O)c1cccc(-c2ccc(S(=O)(=O)NC3CCCN(CC(=O)N4CCCC4CN4CCCC4)C3=O)cc2)c1
InChIInChI=1S/C30H38N4O5S/c1-22(35)24-7-4-8-25(19-24)23-11-13-27(14-12-23)40(38,39)31-28-10-6-17-33(30(28)37)21-29(36)34-18-5-9-26(34)20-32-15-2-3-16-32/h4,7-8,11-14,19,26,28,31H,2-3,5-6,9-10,15-18,20-21H2,1H3
InChIKeyDELWHNGCXDSKTI-UHFFFAOYSA-N
XLogP2.91
TPSA107.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500566.72
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (CID 20581103) is 4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide is CC(=O)c1cccc(-c2ccc(S(=O)(=O)NC3CCCN(CC(=O)N4CCCC4CN4CCCC4)C3=O)cc2)c1.
What is the InChIKey of 4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
The InChIKey is DELWHNGCXDSKTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N4O5S/c1-22(35)24-7-4-8-25(19-24)23-11-13-27(14-12-23)40(38,39)31-28-10-6-17-33(30(28)37)21-29(36)34-18-5-9-26(34)20-32-15-2-3-16-32/h4,7-8,11-14,19,26,28,31H,2-3,5-6,9-10,15-18,20-21H2,1H3.
What are the key properties of 4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide has a molecular weight of 566.72 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-acetylphenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 20581103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).