2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide

C11H14BrN3O2S — CID 75473158

IUPAC2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide
SMILESCN(C)c1ccc(Br)c(S(=O)(=O)N(C)CC#N)c1
InChIInChI=1S/C11H14BrN3O2S/c1-14(2)9-4-5-10(12)11(8-9)18(16,17)15(3)7-6-13/h4-5,8H,7H2,1-3H3
InChIKeyNYHOWIPSZVJBCV-UHFFFAOYSA-N
MW332.22 g/mol
LogP1.66
Rot. Bonds4

About 2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide

2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide (PubChem CID 75473158) has the molecular formula C11H14BrN3O2S and a molecular weight of 332.22 g/mol. Its IUPAC name is 2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide
PubChem CID75473158
Molecular FormulaC11H14BrN3O2S
Molecular Weight332.22 g/mol
Exact Mass331.00
IUPAC Name2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide
SMILESCN(C)c1ccc(Br)c(S(=O)(=O)N(C)CC#N)c1
InChIInChI=1S/C11H14BrN3O2S/c1-14(2)9-4-5-10(12)11(8-9)18(16,17)15(3)7-6-13/h4-5,8H,7H2,1-3H3
InChIKeyNYHOWIPSZVJBCV-UHFFFAOYSA-N
XLogP1.66
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.22
LogP ≤ 51.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}

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Related Compounds

2-[[2-bromo-5-(dimethylamino)phenyl]sulfonylamino]-N-ethylacetamide
CID 71913427
2-bromo-5-(dimethylamino)-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 97331120
2-chloro-N-(cyanomethyl)-5-fluoro-N-methylbenzenesulfonamide
CID 75483847
2,5-dibromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 63700203
2-bromo-5-(dimethylamino)-N-[2-(propylamino)ethyl]benzenesulfonamide
CID 120716100
1-(2-bromo-5-methoxyphenyl)-N-(cyanomethyl)-N-methylmethanesulfonamide
CID 119051555
2-chloro-N-(cyanomethyl)-5-methoxy-N-methylbenzenesulfonamide
CID 75505544
2,5-dibromo-N-butyl-N-methylbenzenesulfonamide
CID 43845506
5-amino-2-bromo-N-[2-(dimethylamino)ethyl]-N-methylbenzenesulfonamide
CID 65207033
N-(3-aminopropyl)-2,5-dibromo-N-methylbenzenesulfonamide
CID 113285756
N-(cyanomethyl)-4-iodo-N-methylbenzenesulfonamide
CID 3870406
2,5-dibromo-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61218146

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide?
The IUPAC name of 2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide (CID 75473158) is 2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide is CN(C)c1ccc(Br)c(S(=O)(=O)N(C)CC#N)c1.
What is the InChIKey of 2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide?
The InChIKey is NYHOWIPSZVJBCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrN3O2S/c1-14(2)9-4-5-10(12)11(8-9)18(16,17)15(3)7-6-13/h4-5,8H,7H2,1-3H3.
What are the key properties of 2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide?
2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide has a molecular weight of 332.22 g/mol, XLogP of 1.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-(cyanomethyl)-5-(dimethylamino)-N-methylbenzenesulfonamide is sourced from PubChem (CID 75473158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).