3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide

C13H18BrNO3S — CID 99788629

IUPAC3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide
SMILESCc1cc(Br)cc(S(=O)(=O)N[C@H]2CCCOCC2)c1
InChIInChI=1S/C13H18BrNO3S/c1-10-7-11(14)9-13(8-10)19(16,17)15-12-3-2-5-18-6-4-12/h7-9,12,15H,2-6H2,1H3/t12-/m0/s1
InChIKeyWYNVAYHCIGHJNB-LBPRGKRZSA-N
MW348.26 g/mol
LogP2.60
Rot. Bonds3

About 3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide

3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide (PubChem CID 99788629) has the molecular formula C13H18BrNO3S and a molecular weight of 348.26 g/mol. Its IUPAC name is 3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide
PubChem CID99788629
Molecular FormulaC13H18BrNO3S
Molecular Weight348.26 g/mol
Exact Mass347.02
IUPAC Name3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide
SMILESCc1cc(Br)cc(S(=O)(=O)N[C@H]2CCCOCC2)c1
InChIInChI=1S/C13H18BrNO3S/c1-10-7-11(14)9-13(8-10)19(16,17)15-12-3-2-5-18-6-4-12/h7-9,12,15H,2-6H2,1H3/t12-/m0/s1
InChIKeyWYNVAYHCIGHJNB-LBPRGKRZSA-N
XLogP2.60
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.26
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide?
The IUPAC name of 3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide (CID 99788629) is 3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide?
The canonical SMILES for 3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide is Cc1cc(Br)cc(S(=O)(=O)N[C@H]2CCCOCC2)c1.
What is the InChIKey of 3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide?
The InChIKey is WYNVAYHCIGHJNB-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H18BrNO3S/c1-10-7-11(14)9-13(8-10)19(16,17)15-12-3-2-5-18-6-4-12/h7-9,12,15H,2-6H2,1H3/t12-/m0/s1.
What are the key properties of 3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide?
3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide has a molecular weight of 348.26 g/mol, XLogP of 2.60, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-methyl-N-[(4S)-oxepan-4-yl]benzenesulfonamide is sourced from PubChem (CID 99788629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).