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

C14H14BrNO4S2 — CID 3774479

IUPAC4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H14BrNO4S2/c1-21(17,18)13-6-2-11(3-7-13)10-16-22(19,20)14-8-4-12(15)5-9-14/h2-9,16H,10H2,1H3
InChIKeyOAHJHOJXQZSPFK-UHFFFAOYSA-N
MW404.31 g/mol
LogP2.33
Rot. Bonds5

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

4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide (PubChem CID 3774479) has the molecular formula C14H14BrNO4S2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
PubChem CID3774479
Molecular FormulaC14H14BrNO4S2
Molecular Weight404.31 g/mol
Exact Mass402.95
IUPAC Name4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide
SMILESCS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C14H14BrNO4S2/c1-21(17,18)13-6-2-11(3-7-13)10-16-22(19,20)14-8-4-12(15)5-9-14/h2-9,16H,10H2,1H3
InChIKeyOAHJHOJXQZSPFK-UHFFFAOYSA-N
XLogP2.33
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-bromophenyl)methyl]-4-methylbenzenesulfonamide
CID 3370668
4-bromo-N-[[4-(hydroxymethyl)phenyl]methyl]benzenesulfonamide
CID 107232098
4-bromo-N-[(4-methylsulfanylphenyl)methyl]benzenesulfonamide
CID 3348054
4-[(4-bromophenyl)methylsulfamoyl]benzoic acid
CID 60725668
4-bromo-N-[[4-(difluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 29350986
N-[(4-bromophenyl)methyl]-2,4-bis(methylsulfonyl)aniline
CID 133292918
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
N-[(3,4-dimethoxyphenyl)methyl]-4-methylsulfonylbenzenesulfonamide
CID 46556031
N-[(4-bromophenyl)methyl]-6-(ethylamino)pyridine-3-sulfonamide
CID 62150157
4-(bromomethyl)-N-[(4-ethylphenyl)methyl]benzenesulfonamide
CID 106900636

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide (CID 3774479) is 4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide is CS(=O)(=O)c1ccc(CNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide?
The InChIKey is OAHJHOJXQZSPFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO4S2/c1-21(17,18)13-6-2-11(3-7-13)10-16-22(19,20)14-8-4-12(15)5-9-14/h2-9,16H,10H2,1H3.
What are the key properties of 4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide?
4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide has a molecular weight of 404.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(4-methylsulfonylphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 3774479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).