3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide

C10H14BrNO3S2 — CID 115763681

IUPAC3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cccc(Br)c1)S(C)=O
InChIInChI=1S/C10H14BrNO3S2/c1-8(16(2)13)7-12-17(14,15)10-5-3-4-9(11)6-10/h3-6,8,12H,7H2,1-2H3
InChIKeyACPICKPPCYLELF-UHFFFAOYSA-N
MW340.26 g/mol
LogP1.49
Rot. Bonds5

About 3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide

3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide (PubChem CID 115763681) has the molecular formula C10H14BrNO3S2 and a molecular weight of 340.26 g/mol. Its IUPAC name is 3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide
PubChem CID115763681
Molecular FormulaC10H14BrNO3S2
Molecular Weight340.26 g/mol
Exact Mass338.96
IUPAC Name3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide
SMILESCC(CNS(=O)(=O)c1cccc(Br)c1)S(C)=O
InChIInChI=1S/C10H14BrNO3S2/c1-8(16(2)13)7-12-17(14,15)10-5-3-4-9(11)6-10/h3-6,8,12H,7H2,1-2H3
InChIKeyACPICKPPCYLELF-UHFFFAOYSA-N
XLogP1.49
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.26
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3-bromophenyl)sulfonylamino]-2-methylpropanoic acid
CID 55105551
3-bromo-N-(2-chloro-2-cyclopropylethyl)benzenesulfonamide
CID 65032120
5-[(3-bromophenyl)sulfonylamino]-4-methylpentanoic acid
CID 82683808
3-bromo-N-(3-chlorobutyl)benzenesulfonamide
CID 65033049
3-bromo-N-[2-(2-hydroxypropylamino)ethyl]benzenesulfonamide
CID 113430481
3-bromo-N-(2-hydroxy-4,4-dimethylpentyl)benzenesulfonamide
CID 103835454
5-bromo-N-(2-methylsulfinylpropyl)-2-nitrobenzenesulfonamide
CID 115763706
3-bromo-N-(2-methyl-3-piperidin-1-ylpropyl)benzenesulfonamide
CID 61060155
3-bromo-N-[(2S)-butan-2-yl]benzenesulfonamide
CID 7510199
2-chloro-4-(2-methylsulfinylpropylsulfamoyl)benzoic acid
CID 104656097
3-[(3-bromophenyl)sulfonylamino]-N-(3-methylbutan-2-yl)propanamide
CID 55376365
3-bromo-N-(2-hydroxy-2,4-dimethylpentyl)benzenesulfonamide
CID 66180763

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide?
The IUPAC name of 3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide (CID 115763681) is 3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide?
The canonical SMILES for 3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide is CC(CNS(=O)(=O)c1cccc(Br)c1)S(C)=O.
What is the InChIKey of 3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide?
The InChIKey is ACPICKPPCYLELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14BrNO3S2/c1-8(16(2)13)7-12-17(14,15)10-5-3-4-9(11)6-10/h3-6,8,12H,7H2,1-2H3.
What are the key properties of 3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide?
3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide has a molecular weight of 340.26 g/mol, XLogP of 1.49, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-(2-methylsulfinylpropyl)benzenesulfonamide is sourced from PubChem (CID 115763681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).