4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide

C14H14BrNO2S2 — CID 3348054

IUPAC4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
SMILESCSc1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H14BrNO2S2/c1-19-13-6-2-11(3-7-13)10-16-20(17,18)14-8-4-12(15)5-9-14/h2-9,16H,10H2,1H3
InChIKeyPXBJMOLRHPPIAJ-UHFFFAOYSA-N
MW372.31 g/mol
LogP3.65
Rot. Bonds5

About 4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide

4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide (PubChem CID 3348054) has the molecular formula C14H14BrNO2S2 and a molecular weight of 372.31 g/mol. Its IUPAC name is 4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
PubChem CID3348054
Molecular FormulaC14H14BrNO2S2
Molecular Weight372.31 g/mol
Exact Mass370.96
IUPAC Name4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
SMILESCSc1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H14BrNO2S2/c1-19-13-6-2-11(3-7-13)10-16-20(17,18)14-8-4-12(15)5-9-14/h2-9,16H,10H2,1H3
InChIKeyPXBJMOLRHPPIAJ-UHFFFAOYSA-N
XLogP3.65
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.31
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
CID 3774479
N-[[4-(diethylamino)phenyl]methyl]-4-methylsulfanylbenzenesulfonamide
CID 99933129
4-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232098
N-[(4-methylsulfanylphenyl)methyl]-4-(trifluoromethoxy)benzenesulfonamide
CID 3801514
4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
CID 60725668
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-4-methylsulfanylbenzenesulfonamide
CID 49237481
3-[(4-bromophenyl)sulfonylamino]-N-(4-methylsulfanylphenyl)propanamide
CID 42369215
4-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 29350986
N-[(4-bromophenyl)methyl]-3-methylbenzenesulfonamide
CID 4994624
4-bromo-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]benzenesulfonamide
CID 17248777
1-[4-[[(4-bromophenyl)sulfonylamino]methyl]phenyl]-3-propan-2-ylurea
CID 39666103

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide (CID 3348054) is 4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide is CSc1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide?
The InChIKey is PXBJMOLRHPPIAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO2S2/c1-19-13-6-2-11(3-7-13)10-16-20(17,18)14-8-4-12(15)5-9-14/h2-9,16H,10H2,1H3.
What are the key properties of 4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide?
4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide has a molecular weight of 372.31 g/mol, XLogP of 3.65, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3348054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).