4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide

C16H17ClN2O4S2 — CID 4787223

IUPAC4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4S2/c17-13-6-8-15(9-7-13)24(20,21)18-14-4-3-5-16(12-14)25(22,23)19-10-1-2-11-19/h3-9,12,18H,1-2,10-11H2
InChIKeyDWBWMUKEQIFINE-UHFFFAOYSA-N
MW400.91 g/mol
LogP2.93
Rot. Bonds5

About 4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide

4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (PubChem CID 4787223) has the molecular formula C16H17ClN2O4S2 and a molecular weight of 400.91 g/mol. Its IUPAC name is 4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
PubChem CID4787223
Molecular FormulaC16H17ClN2O4S2
Molecular Weight400.91 g/mol
Exact Mass400.03
IUPAC Name4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide
SMILESO=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O4S2/c17-13-6-8-15(9-7-13)24(20,21)18-14-4-3-5-16(12-14)25(22,23)19-10-1-2-11-19/h3-9,12,18H,1-2,10-11H2
InChIKeyDWBWMUKEQIFINE-UHFFFAOYSA-N
XLogP2.93
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.91
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide (CID 4787223) is 4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is O=S(=O)(Nc1cccc(S(=O)(=O)N2CCCC2)c1)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
The InChIKey is DWBWMUKEQIFINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4S2/c17-13-6-8-15(9-7-13)24(20,21)18-14-4-3-5-16(12-14)25(22,23)19-10-1-2-11-19/h3-9,12,18H,1-2,10-11H2.
What are the key properties of 4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide?
4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide has a molecular weight of 400.91 g/mol, XLogP of 2.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(3-pyrrolidin-1-ylsulfonylphenyl)benzenesulfonamide is sourced from PubChem (CID 4787223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).