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

C28H35ClN4O4S — CID 20581039

IUPAC3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)CCCN1CC(=O)N1CCCC1CN1CCCC1
InChIInChI=1S/C28H35ClN4O4S/c29-23-12-10-21(11-13-23)22-6-3-8-25(18-22)38(36,37)30-26-9-5-16-32(28(26)35)20-27(34)33-17-4-7-24(33)19-31-14-1-2-15-31/h3,6,8,10-13,18,24,26,30H,1-2,4-5,7,9,14-17,19-20H2
InChIKeyWBORDSUGOYBTRX-UHFFFAOYSA-N
MW559.13 g/mol
LogP3.36
Rot. Bonds8

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

3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (PubChem CID 20581039) has the molecular formula C28H35ClN4O4S and a molecular weight of 559.13 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
PubChem CID20581039
Molecular FormulaC28H35ClN4O4S
Molecular Weight559.13 g/mol
Exact Mass558.21
IUPAC Name3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
SMILESO=C1C(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)CCCN1CC(=O)N1CCCC1CN1CCCC1
InChIInChI=1S/C28H35ClN4O4S/c29-23-12-10-21(11-13-23)22-6-3-8-25(18-22)38(36,37)30-26-9-5-16-32(28(26)35)20-27(34)33-17-4-7-24(33)19-31-14-1-2-15-31/h3,6,8,10-13,18,24,26,30H,1-2,4-5,7,9,14-17,19-20H2
InChIKeyWBORDSUGOYBTRX-UHFFFAOYSA-N
XLogP3.36
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.13
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (CID 20581039) is 3-(4-chlorophenyl)-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 3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide is O=C1C(NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)CCCN1CC(=O)N1CCCC1CN1CCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
The InChIKey is WBORDSUGOYBTRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN4O4S/c29-23-12-10-21(11-13-23)22-6-3-8-25(18-22)38(36,37)30-26-9-5-16-32(28(26)35)20-27(34)33-17-4-7-24(33)19-31-14-1-2-15-31/h3,6,8,10-13,18,24,26,30H,1-2,4-5,7,9,14-17,19-20H2.
What are the key properties of 3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide has a molecular weight of 559.13 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-N-[2-oxo-1-[2-oxo-2-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 20581039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).