2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

C17H18BrNO3S — CID 9189499

IUPAC2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H18BrNO3S/c1-22-15-10-6-13(7-11-15)12-19(14-8-9-14)23(20,21)17-5-3-2-4-16(17)18/h2-7,10-11,14H,8-9,12H2,1H3
InChIKeyNYHXXWKTSDWTTJ-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.81
Rot. Bonds6

About 2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide

2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 9189499) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
PubChem CID9189499
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1ccc(CN(C2CC2)S(=O)(=O)c2ccccc2Br)cc1
InChIInChI=1S/C17H18BrNO3S/c1-22-15-10-6-13(7-11-15)12-19(14-8-9-14)23(20,21)17-5-3-2-4-16(17)18/h2-7,10-11,14H,8-9,12H2,1H3
InChIKeyNYHXXWKTSDWTTJ-UHFFFAOYSA-N
XLogP3.81
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of 2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 9189499) is 2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for 2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for 2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(C2CC2)S(=O)(=O)c2ccccc2Br)cc1.
What is the InChIKey of 2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is NYHXXWKTSDWTTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-22-15-10-6-13(7-11-15)12-19(14-8-9-14)23(20,21)17-5-3-2-4-16(17)18/h2-7,10-11,14H,8-9,12H2,1H3.
What are the key properties of 2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide?
2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 396.31 g/mol, XLogP of 3.81, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 9189499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).