3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide

C13H11BrClNO4S2 — CID 58378860

IUPAC3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CS(=O)(=O)c2ccc(Br)cc2Cl)c1
InChIInChI=1S/C13H11BrClNO4S2/c14-10-4-5-13(12(15)7-10)21(17,18)8-9-2-1-3-11(6-9)22(16,19)20/h1-7H,8H2,(H2,16,19,20)
InChIKeyDNSLVOCJVHIUQR-UHFFFAOYSA-N
MW424.73 g/mol
LogP2.72
Rot. Bonds4

About 3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide

3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide (PubChem CID 58378860) has the molecular formula C13H11BrClNO4S2 and a molecular weight of 424.73 g/mol. Its IUPAC name is 3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide
PubChem CID58378860
Molecular FormulaC13H11BrClNO4S2
Molecular Weight424.73 g/mol
Exact Mass422.90
IUPAC Name3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide
SMILESNS(=O)(=O)c1cccc(CS(=O)(=O)c2ccc(Br)cc2Cl)c1
InChIInChI=1S/C13H11BrClNO4S2/c14-10-4-5-13(12(15)7-10)21(17,18)8-9-2-1-3-11(6-9)22(16,19)20/h1-7H,8H2,(H2,16,19,20)
InChIKeyDNSLVOCJVHIUQR-UHFFFAOYSA-N
XLogP2.72
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.73
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-[(3-chlorophenyl)methylsulfonyl]aniline
CID 81182717
4-bromo-2-[(3-bromophenyl)methylsulfonyl]aniline
CID 81207588
5-[(3-bromophenyl)sulfonylmethyl]-2-chloroaniline
CID 62805338
3-[(3-bromophenyl)methylsulfonyl]-4-chlorobenzoic acid
CID 43323756
4-bromo-2-chlorobenzenesulfonyl chloride;4-bromo-2-chloro-1-[2-(4-methylphenyl)ethylsulfonyl]benzene;(4-methylphenyl)methanamine
CID 160884925
5-bromo-2-[(4-chloro-3-fluorophenyl)methylsulfonyl]aniline
CID 107889514
3-(hydroxymethyl)benzenesulfonamide
CID 23133799
N-[[4-(aminomethyl)phenyl]methyl]-4-bromo-2-chlorobenzenesulfonamide
CID 81095097
2-(4-bromo-2-hydroxyphenyl)-N-[(3-sulfamoylphenyl)methyl]acetamide
CID 166221897
3-[(3-bromophenyl)methylsulfonyl]-2-methylaniline
CID 81190401
5-[(3-bromophenyl)methylsulfonyl]-2-chlorobenzoic acid
CID 43323819
4-bromo-N-[[3-(bromomethyl)phenyl]methyl]-2-chlorobenzenesulfonamide
CID 114298024

Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide?
The IUPAC name of 3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide (CID 58378860) is 3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide.
What is the SMILES notation for 3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide?
The canonical SMILES for 3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide is NS(=O)(=O)c1cccc(CS(=O)(=O)c2ccc(Br)cc2Cl)c1.
What is the InChIKey of 3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide?
The InChIKey is DNSLVOCJVHIUQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrClNO4S2/c14-10-4-5-13(12(15)7-10)21(17,18)8-9-2-1-3-11(6-9)22(16,19)20/h1-7H,8H2,(H2,16,19,20).
What are the key properties of 3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide?
3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide has a molecular weight of 424.73 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromo-2-chlorophenyl)sulfonylmethyl]benzenesulfonamide is sourced from PubChem (CID 58378860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).