N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide

C11H13ClN2O2S — CID 106442039

IUPACN-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NC(C)CCl
InChIInChI=1S/C11H13ClN2O2S/c1-8-3-4-10(7-13)5-11(8)17(15,16)14-9(2)6-12/h3-5,9,14H,6H2,1-2H3
InChIKeyUIHKONNMAUFTRT-UHFFFAOYSA-N
MW272.76 g/mol
LogP1.77
Rot. Bonds4

About N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide

N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide (PubChem CID 106442039) has the molecular formula C11H13ClN2O2S and a molecular weight of 272.76 g/mol. Its IUPAC name is N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
PubChem CID106442039
Molecular FormulaC11H13ClN2O2S
Molecular Weight272.76 g/mol
Exact Mass272.04
IUPAC NameN-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide
SMILESCc1ccc(C#N)cc1S(=O)(=O)NC(C)CCl
InChIInChI=1S/C11H13ClN2O2S/c1-8-3-4-10(7-13)5-11(8)17(15,16)14-9(2)6-12/h3-5,9,14H,6H2,1-2H3
InChIKeyUIHKONNMAUFTRT-UHFFFAOYSA-N
XLogP1.77
TPSA69.96 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.76
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-5-cyano-N-[(2R)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 80704766
2-chloro-4-cyano-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 103989875
5-cyano-2-methyl-N-[2-methyl-3-(methylamino)propyl]benzenesulfonamide
CID 115302942
(2R)-2-[(5-cyano-2-methylphenyl)sulfonylamino]pentanoic acid
CID 104935465
N-(1-chloropropan-2-yl)-2,4-dimethylbenzenesulfonamide
CID 65031366
5-cyano-N-ethoxy-2-methylbenzenesulfonamide
CID 64973950
5-cyano-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 115628616
5-cyano-2-methyl-N-[3-[methyl(propan-2-yl)amino]propyl]benzenesulfonamide
CID 106035216
5-cyano-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-2-methylbenzenesulfonamide
CID 107848116
2-chloro-5-cyano-N-(5-hydroxypentan-2-yl)benzenesulfonamide
CID 80704020
5-cyano-N-[(2S)-3-(dimethylamino)-2-hydroxypropyl]-2-methylbenzenesulfonamide
CID 97071040
5-cyano-2-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 114616340

Frequently Asked Questions

What is the IUPAC name of N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide?
The IUPAC name of N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide (CID 106442039) is N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide.
What is the SMILES notation for N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide?
The canonical SMILES for N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide is Cc1ccc(C#N)cc1S(=O)(=O)NC(C)CCl.
What is the InChIKey of N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide?
The InChIKey is UIHKONNMAUFTRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2S/c1-8-3-4-10(7-13)5-11(8)17(15,16)14-9(2)6-12/h3-5,9,14H,6H2,1-2H3.
What are the key properties of N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide?
N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide has a molecular weight of 272.76 g/mol, XLogP of 1.77, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloropropan-2-yl)-5-cyano-2-methylbenzenesulfonamide is sourced from PubChem (CID 106442039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).