4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide

C15H16BrNO4S2 — CID 133165405

IUPAC4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16BrNO4S2/c1-11(12-3-7-14(8-4-12)22(2,18)19)17-23(20,21)15-9-5-13(16)6-10-15/h3-11,17H,1-2H3
InChIKeyBGBWNUCXTXOQKP-UHFFFAOYSA-N
MW418.33 g/mol
LogP2.89
Rot. Bonds5

About 4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide

4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide (PubChem CID 133165405) has the molecular formula C15H16BrNO4S2 and a molecular weight of 418.33 g/mol. Its IUPAC name is 4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
PubChem CID133165405
Molecular FormulaC15H16BrNO4S2
Molecular Weight418.33 g/mol
Exact Mass416.97
IUPAC Name4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
SMILESCC(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C15H16BrNO4S2/c1-11(12-3-7-14(8-4-12)22(2,18)19)17-23(20,21)15-9-5-13(16)6-10-15/h3-11,17H,1-2H3
InChIKeyBGBWNUCXTXOQKP-UHFFFAOYSA-N
XLogP2.89
TPSA80.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.33
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-bromo-N-[(1S)-1-(4-fluorophenyl)ethyl]benzenesulfonamide
CID 7937746
4-bromo-N-[1-(4-butan-2-ylphenyl)ethyl]benzenesulfonamide
CID 22204714
4-butan-2-yl-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 51249409
4-cyano-N-[(1R)-1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 26540985
3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165455
4-bromo-N-[(1R)-1-(4-bromophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107868995
4-bromo-N-(1-thiophen-3-ylethyl)benzenesulfonamide
CID 62844441
6-amino-N-[(1R)-1-(4-bromophenyl)ethyl]pyridine-3-sulfonamide
CID 107868859
4-amino-N-[(1R)-1-(4-bromophenyl)ethyl]-3-fluorobenzenesulfonamide
CID 107868868
3-[(4-bromophenyl)sulfonylamino]-N-[1-(4-methylsulfonylphenyl)ethyl]propanamide
CID 55433081
4-bromo-N-[(1R)-1-(4-imidazol-1-ylphenyl)ethyl]benzenesulfonamide
CID 40663815
N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]ethanesulfonamide
CID 94211223

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide (CID 133165405) is 4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide is CC(NS(=O)(=O)c1ccc(Br)cc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
The InChIKey is BGBWNUCXTXOQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16BrNO4S2/c1-11(12-3-7-14(8-4-12)22(2,18)19)17-23(20,21)15-9-5-13(16)6-10-15/h3-11,17H,1-2H3.
What are the key properties of 4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide?
4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide has a molecular weight of 418.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 133165405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).