3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide

C20H18ClNO4S2 — CID 87701025

IUPAC3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)c1cccc(S(=O)(=O)N(Cl)CCc2ccccc2)c1
InChIInChI=1S/C20H18ClNO4S2/c21-22(15-14-17-8-3-1-4-9-17)28(25,26)20-13-7-12-19(16-20)27(23,24)18-10-5-2-6-11-18/h1-13,16H,14-15H2
InChIKeyWSIITBOMTJFOKM-UHFFFAOYSA-N
MW435.95 g/mol
LogP3.91
Rot. Bonds7

About 3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide

3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide (PubChem CID 87701025) has the molecular formula C20H18ClNO4S2 and a molecular weight of 435.95 g/mol. Its IUPAC name is 3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide
PubChem CID87701025
Molecular FormulaC20H18ClNO4S2
Molecular Weight435.95 g/mol
Exact Mass435.04
IUPAC Name3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide
SMILESO=S(=O)(c1ccccc1)c1cccc(S(=O)(=O)N(Cl)CCc2ccccc2)c1
InChIInChI=1S/C20H18ClNO4S2/c21-22(15-14-17-8-3-1-4-9-17)28(25,26)20-13-7-12-19(16-20)27(23,24)18-10-5-2-6-11-18/h1-13,16H,14-15H2
InChIKeyWSIITBOMTJFOKM-UHFFFAOYSA-N
XLogP3.91
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.95
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

3-(benzenesulfonyl)-N-ethyl-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 174546129
3-(aminomethyl)-N-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 65486467
1,3,5-tris(benzenesulfonyl)benzene
CID 11027467
N-benzyl-3-methyl-N-(2-phenylethyl)benzenesulfonamide
CID 175361860
1-N,1-N,3-N,3-N-tetrachlorobenzene-1,3-disulfonamide
CID 19375340
4-[3-[4-[4-(benzenesulfonyl)phenyl]butyl]phenyl]sulfonylphenol
CID 68776977
3-(benzenesulfonyl)-N-ethyl-N-(3-methoxypropyl)benzenesulfonamide
CID 174560677
N-chloro-N-[2-[3-[[2-(2-methylpropoxy)-5-oxocyclopenten-1-yl]methyl]phenyl]ethyl]benzenesulfonamide
CID 140603220
3-chloro-N-(2-phenylethyl)-N-(pyridin-2-ylmethyl)benzenesulfonamide
CID 121084535
3-amino-N-methyl-N-(3-phenylpropyl)benzenesulfonamide
CID 43587419
4-[3-(benzenesulfonyl)phenyl]-2-methylidenebutanoic acid
CID 122422881
1-(benzenesulfonyl)-3-(ethoxymethyl)benzene
CID 134455223

Frequently Asked Questions

What is the IUPAC name of 3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide?
The IUPAC name of 3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide (CID 87701025) is 3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide.
What is the SMILES notation for 3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide?
The canonical SMILES for 3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide is O=S(=O)(c1ccccc1)c1cccc(S(=O)(=O)N(Cl)CCc2ccccc2)c1.
What is the InChIKey of 3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide?
The InChIKey is WSIITBOMTJFOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClNO4S2/c21-22(15-14-17-8-3-1-4-9-17)28(25,26)20-13-7-12-19(16-20)27(23,24)18-10-5-2-6-11-18/h1-13,16H,14-15H2.
What are the key properties of 3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide?
3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide has a molecular weight of 435.95 g/mol, XLogP of 3.91, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzenesulfonyl)-N-chloro-N-(2-phenylethyl)benzenesulfonamide is sourced from PubChem (CID 87701025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).