2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

C12H15ClN2O3S — CID 103989122

IUPAC2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-9(8-18-3)15(2)19(16,17)12-5-4-10(7-14)6-11(12)13/h4-6,9H,8H2,1-3H3
InChIKeyORCTXHCMUQUNPP-UHFFFAOYSA-N
MW302.78 g/mol
LogP1.87
Rot. Bonds5

About 2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide

2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 103989122) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID103989122
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
SMILESCOCC(C)N(C)S(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H15ClN2O3S/c1-9(8-18-3)15(2)19(16,17)12-5-4-10(7-14)6-11(12)13/h4-6,9H,8H2,1-3H3
InChIKeyORCTXHCMUQUNPP-UHFFFAOYSA-N
XLogP1.87
TPSA70.40 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.78
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-cyano-N-ethyl-N-propan-2-ylbenzenesulfonamide
CID 103989310
2-chloro-4-cyano-N-(2-hydroxy-3-methoxypropyl)-N-methylbenzenesulfonamide
CID 103990016
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)benzenesulfonamide
CID 103988819
2-chloro-4-cyano-N-methyl-N-(3-methylbutyl)benzenesulfonamide
CID 103989140
2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112659609
2-chloro-4-cyano-N-(cyanomethyl)-N-ethylbenzenesulfonamide
CID 75451266
2-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 103990035
2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 103989351
methyl 3-[(2-chloro-4-cyanophenyl)sulfonyl-ethylamino]propanoate
CID 103989148
2-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697491
N-[2-[butan-2-yl(methyl)amino]ethyl]-2-chloro-4-cyanobenzenesulfonamide
CID 103989367
2-chloro-5-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 80704707

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide (CID 103989122) is 2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is COCC(C)N(C)S(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is ORCTXHCMUQUNPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-9(8-18-3)15(2)19(16,17)12-5-4-10(7-14)6-11(12)13/h4-6,9H,8H2,1-3H3.
What are the key properties of 2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide?
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 1.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 103989122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).