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

C28H37ClN4O3S — CID 142159128

IUPAC3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)C1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C28H37ClN4O3S/c29-24-12-10-22(11-13-24)23-6-3-9-27(18-23)37(35,36)30-25-7-4-16-32(19-25)21-28(34)33-17-5-8-26(33)20-31-14-1-2-15-31/h3,6,9-13,18,25-26,30H,1-2,4-5,7-8,14-17,19-21H2/t25-,26-/m0/s1
InChIKeyAAPPBHIGYDIUNF-UIOOFZCWSA-N
MW545.15 g/mol
LogP3.84
Rot. Bonds8

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

3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (PubChem CID 142159128) has the molecular formula C28H37ClN4O3S and a molecular weight of 545.15 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
PubChem CID142159128
Molecular FormulaC28H37ClN4O3S
Molecular Weight545.15 g/mol
Exact Mass544.23
IUPAC Name3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide
SMILESO=C(CN1CCC[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)C1)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C28H37ClN4O3S/c29-24-12-10-22(11-13-24)23-6-3-9-27(18-23)37(35,36)30-25-7-4-16-32(19-25)21-28(34)33-17-5-8-26(33)20-31-14-1-2-15-31/h3,6,9-13,18,25-26,30H,1-2,4-5,7-8,14-17,19-21H2/t25-,26-/m0/s1
InChIKeyAAPPBHIGYDIUNF-UIOOFZCWSA-N
XLogP3.84
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.15
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
The IUPAC name of 3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide (CID 142159128) is 3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
The canonical SMILES for 3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide is O=C(CN1CCC[C@H](NS(=O)(=O)c2cccc(-c3ccc(Cl)cc3)c2)C1)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of 3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
The InChIKey is AAPPBHIGYDIUNF-UIOOFZCWSA-N. The full InChI is InChI=1S/C28H37ClN4O3S/c29-24-12-10-22(11-13-24)23-6-3-9-27(18-23)37(35,36)30-25-7-4-16-32(19-25)21-28(34)33-17-5-8-26(33)20-31-14-1-2-15-31/h3,6,9-13,18,25-26,30H,1-2,4-5,7-8,14-17,19-21H2/t25-,26-/m0/s1.
What are the key properties of 3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide?
3-(4-chlorophenyl)-N-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide has a molecular weight of 545.15 g/mol, XLogP of 3.84, 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-[(3S)-1-[2-oxo-2-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethyl]piperidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 142159128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).