N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide

C9H9BrN2O3S — CID 82867498

IUPACN-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide
SMILESCOc1cc(Br)cc(NS(=O)(=O)CC#N)c1
InChIInChI=1S/C9H9BrN2O3S/c1-15-9-5-7(10)4-8(6-9)12-16(13,14)3-2-11/h4-6,12H,3H2,1H3
InChIKeyWIBGCKRDZVDHBO-UHFFFAOYSA-N
MW305.15 g/mol
LogP1.72
Rot. Bonds4

About N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide

N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide (PubChem CID 82867498) has the molecular formula C9H9BrN2O3S and a molecular weight of 305.15 g/mol. Its IUPAC name is N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide.

Molecular Properties

Compound NameN-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide
PubChem CID82867498
Molecular FormulaC9H9BrN2O3S
Molecular Weight305.15 g/mol
Exact Mass303.95
IUPAC NameN-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide
SMILESCOc1cc(Br)cc(NS(=O)(=O)CC#N)c1
InChIInChI=1S/C9H9BrN2O3S/c1-15-9-5-7(10)4-8(6-9)12-16(13,14)3-2-11/h4-6,12H,3H2,1H3
InChIKeyWIBGCKRDZVDHBO-UHFFFAOYSA-N
XLogP1.72
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.15
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-bromo-5-methoxyphenyl)-2-methylpropane-1-sulfonamide
CID 135348293
N-(3-bromo-5-methoxyphenyl)-1-phenylmethanesulfonamide
CID 135348470
N-(3-bromo-5-methoxyphenyl)-3-(ethylamino)propane-1-sulfonamide
CID 106076725
2-bromo-N-(3-bromo-5-methoxyphenyl)benzenesulfonamide
CID 82860132
4-(aminomethyl)-N-(3-bromo-5-methoxyphenyl)benzenesulfonamide
CID 82859753
N-(3-bromo-5-methoxyphenyl)-5-(methylaminomethyl)thiophene-2-sulfonamide
CID 106076709
4-amino-N-(3-bromo-5-methoxyphenyl)-3-methylbenzenesulfonamide
CID 82859346
N-(4-bromo-3-iodophenyl)-1-cyanomethanesulfonamide
CID 130498705
2-amino-N-(3-bromo-5-methoxyphenyl)-6-fluorobenzenesulfonamide
CID 82859351
2-amino-N-(3-bromo-5-methoxyphenyl)-6-chlorobenzenesulfonamide
CID 82859345
2-(cyanomethylsulfonylamino)-4-methoxybenzoic acid
CID 115411259
4-(3-bromo-5-methoxyanilino)-2-chlorobenzonitrile
CID 82867818

Frequently Asked Questions

What is the IUPAC name of N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide?
The IUPAC name of N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide (CID 82867498) is N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide.
What is the SMILES notation for N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide?
The canonical SMILES for N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide is COc1cc(Br)cc(NS(=O)(=O)CC#N)c1.
What is the InChIKey of N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide?
The InChIKey is WIBGCKRDZVDHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrN2O3S/c1-15-9-5-7(10)4-8(6-9)12-16(13,14)3-2-11/h4-6,12H,3H2,1H3.
What are the key properties of N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide?
N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide has a molecular weight of 305.15 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromo-5-methoxyphenyl)-1-cyanomethanesulfonamide is sourced from PubChem (CID 82867498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).