4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide

C21H20ClN3O2S — CID 99875676

IUPAC4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(c2ccccn2)C1)c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H20ClN3O2S/c22-18-5-3-4-17(14-18)16-7-9-20(10-8-16)28(26,27)24-19-11-13-25(15-19)21-6-1-2-12-23-21/h1-10,12,14,19,24H,11,13,15H2/t19-/m0/s1
InChIKeyXHAXGXOQTDONCZ-IBGZPJMESA-N
MW413.93 g/mol
LogP3.96
Rot. Bonds5

About 4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide

4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide (PubChem CID 99875676) has the molecular formula C21H20ClN3O2S and a molecular weight of 413.93 g/mol. Its IUPAC name is 4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide
PubChem CID99875676
Molecular FormulaC21H20ClN3O2S
Molecular Weight413.93 g/mol
Exact Mass413.10
IUPAC Name4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide
SMILESO=S(=O)(N[C@H]1CCN(c2ccccn2)C1)c1ccc(-c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H20ClN3O2S/c22-18-5-3-4-17(14-18)16-7-9-20(10-8-16)28(26,27)24-19-11-13-25(15-19)21-6-1-2-12-23-21/h1-10,12,14,19,24H,11,13,15H2/t19-/m0/s1
InChIKeyXHAXGXOQTDONCZ-IBGZPJMESA-N
XLogP3.96
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.93
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide (CID 99875676) is 4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide is O=S(=O)(N[C@H]1CCN(c2ccccn2)C1)c1ccc(-c2cccc(Cl)c2)cc1.
What is the InChIKey of 4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is XHAXGXOQTDONCZ-IBGZPJMESA-N. The full InChI is InChI=1S/C21H20ClN3O2S/c22-18-5-3-4-17(14-18)16-7-9-20(10-8-16)28(26,27)24-19-11-13-25(15-19)21-6-1-2-12-23-21/h1-10,12,14,19,24H,11,13,15H2/t19-/m0/s1.
What are the key properties of 4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide?
4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 413.93 g/mol, XLogP of 3.96, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chlorophenyl)-N-[(3S)-1-pyridin-2-ylpyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 99875676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).