3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide

C10H14BrNO4S2 — CID 64642680

IUPAC3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
SMILESCC(CS(C)(=O)=O)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H14BrNO4S2/c1-8(7-17(2,13)14)12-18(15,16)10-5-3-4-9(11)6-10/h3-6,8,12H,7H2,1-2H3
InChIKeyMRXHXSGFFUFCLX-UHFFFAOYSA-N
MW356.26 g/mol
LogP1.16
Rot. Bonds5

About 3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide

3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide (PubChem CID 64642680) has the molecular formula C10H14BrNO4S2 and a molecular weight of 356.26 g/mol. Its IUPAC name is 3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
PubChem CID64642680
Molecular FormulaC10H14BrNO4S2
Molecular Weight356.26 g/mol
Exact Mass354.95
IUPAC Name3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
SMILESCC(CS(C)(=O)=O)NS(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C10H14BrNO4S2/c1-8(7-17(2,13)14)12-18(15,16)10-5-3-4-9(11)6-10/h3-6,8,12H,7H2,1-2H3
InChIKeyMRXHXSGFFUFCLX-UHFFFAOYSA-N
XLogP1.16
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
3-bromo-N-[(2S)-pentan-2-yl]benzenesulfonamide
CID 92510419
3-(aminomethyl)-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64631807
2-amino-4-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64629578
3-bromo-N-[(2S)-5-(diethylamino)pentan-2-yl]benzenesulfonamide
CID 8716846
3-bromo-N-(1,1-dimethoxypropan-2-yl)benzenesulfonamide
CID 5147367
methyl 2-[(3-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 3680646
4-(aminomethyl)-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide
CID 64631806
3-bromo-N-[4-(propan-2-ylsulfamoyl)phenyl]benzenesulfonamide
CID 26966432
(2S,3R)-2-[(3-bromophenyl)sulfonylamino]-3-hydroxybutanoic acid
CID 28828771
3-bromo-N-(3-chlorobutyl)benzenesulfonamide
CID 65033049
3-bromo-N-[1-(4-ethylphenyl)ethyl]benzenesulfonamide
CID 60639559

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide (CID 64642680) is 3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide is CC(CS(C)(=O)=O)NS(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of 3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide?
The InChIKey is MRXHXSGFFUFCLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO4S2/c1-8(7-17(2,13)14)12-18(15,16)10-5-3-4-9(11)6-10/h3-6,8,12H,7H2,1-2H3.
What are the key properties of 3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide?
3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide has a molecular weight of 356.26 g/mol, XLogP of 1.16, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(1-methylsulfonylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 64642680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).