3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide

C17H18BrNO3S — CID 24679031

IUPAC3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(c2ccccc2)C2CC2)cc1Br
InChIInChI=1S/C17H18BrNO3S/c1-22-16-10-9-14(11-15(16)18)23(20,21)19-17(13-7-8-13)12-5-3-2-4-6-12/h2-6,9-11,13,17,19H,7-8H2,1H3
InChIKeyINCIGOPNXMJQJV-UHFFFAOYSA-N
MW396.31 g/mol
LogP3.89
Rot. Bonds6

About 3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide

3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide (PubChem CID 24679031) has the molecular formula C17H18BrNO3S and a molecular weight of 396.31 g/mol. Its IUPAC name is 3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide
PubChem CID24679031
Molecular FormulaC17H18BrNO3S
Molecular Weight396.31 g/mol
Exact Mass395.02
IUPAC Name3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NC(c2ccccc2)C2CC2)cc1Br
InChIInChI=1S/C17H18BrNO3S/c1-22-16-10-9-14(11-15(16)18)23(20,21)19-17(13-7-8-13)12-5-3-2-4-6-12/h2-6,9-11,13,17,19H,7-8H2,1H3
InChIKeyINCIGOPNXMJQJV-UHFFFAOYSA-N
XLogP3.89
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.31
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-bromo-4-methoxy-N-[(2R)-2-phenylpropyl]benzenesulfonamide
CID 32945181
3-chloro-N-[(S)-cyclopropyl(phenyl)methyl]benzenesulfonamide
CID 30037407
methyl 2-[(3-bromo-4-methoxyphenyl)sulfonylamino]propanoate
CID 55029414
3-bromo-N-[cyclopropyl(phenyl)methyl]thiophene-2-sulfonamide
CID 61074037
3-bromo-4-methoxy-N-[1-(4-methylsulfonylphenyl)ethyl]benzenesulfonamide
CID 133165455
N-[(S)-cyclopropyl(phenyl)methyl]methanesulfonamide
CID 94197122
5-bromo-N-[cyclopropyl(phenyl)methyl]-4-methylthiophene-2-sulfonamide
CID 79998796
3-bromo-4-methoxy-N-[4-(methylamino)cyclohexyl]benzenesulfonamide
CID 79118101
N-(2-amino-1-cyclopropylethyl)-4-bromo-3-methoxybenzenesulfonamide;hydrochloride
CID 119986999
3-amino-4-methoxy-N-(1-phenylethyl)benzenesulfonamide
CID 43111821
3-iodo-4-methoxy-N-[(1S)-1-phenylethyl]benzenesulfonamide
CID 1294098
N-(4-aminocyclohexyl)-3-bromo-4-methoxybenzenesulfonamide
CID 62319082

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide (CID 24679031) is 3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide is COc1ccc(S(=O)(=O)NC(c2ccccc2)C2CC2)cc1Br.
What is the InChIKey of 3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide?
The InChIKey is INCIGOPNXMJQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO3S/c1-22-16-10-9-14(11-15(16)18)23(20,21)19-17(13-7-8-13)12-5-3-2-4-6-12/h2-6,9-11,13,17,19H,7-8H2,1H3.
What are the key properties of 3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide?
3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide has a molecular weight of 396.31 g/mol, XLogP of 3.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[cyclopropyl(phenyl)methyl]-4-methoxybenzenesulfonamide is sourced from PubChem (CID 24679031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).