4-bromo-3-propylsulfonylbenzenesulfonamide

C9H12BrNO4S2 — CID 54596102

IUPAC4-bromo-3-propylsulfonylbenzenesulfonamide
SMILESCCCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C9H12BrNO4S2/c1-2-5-16(12,13)9-6-7(17(11,14)15)3-4-8(9)10/h3-4,6H,2,5H2,1H3,(H2,11,14,15)
InChIKeyBGFQWCAIPCVIGZ-UHFFFAOYSA-N
MW342.24 g/mol
LogP1.28
Rot. Bonds4

About 4-bromo-3-propylsulfonylbenzenesulfonamide

4-bromo-3-propylsulfonylbenzenesulfonamide (PubChem CID 54596102) has the molecular formula C9H12BrNO4S2 and a molecular weight of 342.24 g/mol. Its IUPAC name is 4-bromo-3-propylsulfonylbenzenesulfonamide.

Molecular Properties

Compound Name4-bromo-3-propylsulfonylbenzenesulfonamide
PubChem CID54596102
Molecular FormulaC9H12BrNO4S2
Molecular Weight342.24 g/mol
Exact Mass340.94
IUPAC Name4-bromo-3-propylsulfonylbenzenesulfonamide
SMILESCCCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1Br
InChIInChI=1S/C9H12BrNO4S2/c1-2-5-16(12,13)9-6-7(17(11,14)15)3-4-8(9)10/h3-4,6H,2,5H2,1H3,(H2,11,14,15)
InChIKeyBGFQWCAIPCVIGZ-UHFFFAOYSA-N
XLogP1.28
TPSA94.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.24
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-bromo-2-propylsulfonylbenzene
CID 54596100
2,4-dibromo-1-propylsulfonylbenzene
CID 123878797
4-bromo-3-propylsulfonylphenol;methylcarbamic acid
CID 71443859
4-chloro-3-ethylsulfonylbenzenesulfonamide
CID 54596106
4-bromo-3-ethoxybenzenesulfonamide
CID 47000870
ethyl 2-bromo-5-sulfamoylbenzoate
CID 43828339
butyl 2-bromo-5-sulfamoylbenzoate
CID 60730717
3-bromo-4-(2-propylsulfonylethylsulfonyl)aniline
CID 106735841
2-bromo-N,N-diethyl-5-sulfamoylbenzamide
CID 47101234
3-bromo-4-nonoxybenzenesulfonamide
CID 43342292
2-bromo-N-propan-2-yl-N-propyl-5-sulfamoylbenzamide
CID 65388515
2-amino-N-(2-bromo-4-sulfamoylphenyl)-2-methylbutanamide
CID 79797019

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-propylsulfonylbenzenesulfonamide?
The IUPAC name of 4-bromo-3-propylsulfonylbenzenesulfonamide (CID 54596102) is 4-bromo-3-propylsulfonylbenzenesulfonamide.
What is the SMILES notation for 4-bromo-3-propylsulfonylbenzenesulfonamide?
The canonical SMILES for 4-bromo-3-propylsulfonylbenzenesulfonamide is CCCS(=O)(=O)c1cc(S(N)(=O)=O)ccc1Br.
What is the InChIKey of 4-bromo-3-propylsulfonylbenzenesulfonamide?
The InChIKey is BGFQWCAIPCVIGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BrNO4S2/c1-2-5-16(12,13)9-6-7(17(11,14)15)3-4-8(9)10/h3-4,6H,2,5H2,1H3,(H2,11,14,15).
What are the key properties of 4-bromo-3-propylsulfonylbenzenesulfonamide?
4-bromo-3-propylsulfonylbenzenesulfonamide has a molecular weight of 342.24 g/mol, XLogP of 1.28, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-propylsulfonylbenzenesulfonamide is sourced from PubChem (CID 54596102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).