2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide

C12H15ClN2O3S — CID 95623653

IUPAC2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(Cl)c(S(=O)(=O)N(C)[C@@H](C)CC#N)c1
InChIInChI=1S/C12H15ClN2O3S/c1-9(6-7-14)15(2)19(16,17)12-8-10(18-3)4-5-11(12)13/h4-5,8-9H,6H2,1-3H3/t9-/m0/s1
InChIKeyZIKKDBFJPZTJMY-VIFPVBQESA-N
MW302.78 g/mol
LogP2.27
Rot. Bonds5

About 2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide

2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide (PubChem CID 95623653) has the molecular formula C12H15ClN2O3S and a molecular weight of 302.78 g/mol. Its IUPAC name is 2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide
PubChem CID95623653
Molecular FormulaC12H15ClN2O3S
Molecular Weight302.78 g/mol
Exact Mass302.05
IUPAC Name2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide
SMILESCOc1ccc(Cl)c(S(=O)(=O)N(C)[C@@H](C)CC#N)c1
InChIInChI=1S/C12H15ClN2O3S/c1-9(6-7-14)15(2)19(16,17)12-8-10(18-3)4-5-11(12)13/h4-5,8-9H,6H2,1-3H3/t9-/m0/s1
InChIKeyZIKKDBFJPZTJMY-VIFPVBQESA-N
XLogP2.27
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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-(1-aminopropan-2-yl)-2-chloro-5-methoxy-N-methylbenzenesulfonamide
CID 119982572
2-chloro-N-(cyanomethyl)-5-methoxy-N-methylbenzenesulfonamide
CID 75505544
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 55174715
2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63225760
N-(1-cyanopropan-2-yl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 63224457
2-chloro-5-cyano-N-methyl-N-(1-methylsulfanylpropan-2-yl)benzenesulfonamide
CID 112659609
N-[(2S)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide
CID 97350959
N-[(2R)-1-cyanopropan-2-yl]-4-(2,2-difluoroethoxy)-N-methylbenzenesulfonamide
CID 97350960
(3S)-3-[[cyclopropyl-[(4-methoxyphenyl)methyl]sulfamoyl]-methylamino]butanenitrile
CID 125141757
N-(1-cyanopropan-2-yl)-4-(ethylamino)-N-methylbenzenesulfonamide
CID 63228547
N-(1-cyanopropan-2-yl)-2,5-dimethoxy-N-methylbenzamide
CID 63224778
2-chloro-4-cyano-N-(1-methoxypropan-2-yl)-N-methylbenzenesulfonamide
CID 103989122

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide?
The IUPAC name of 2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide (CID 95623653) is 2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide is COc1ccc(Cl)c(S(=O)(=O)N(C)[C@@H](C)CC#N)c1.
What is the InChIKey of 2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide?
The InChIKey is ZIKKDBFJPZTJMY-VIFPVBQESA-N. The full InChI is InChI=1S/C12H15ClN2O3S/c1-9(6-7-14)15(2)19(16,17)12-8-10(18-3)4-5-11(12)13/h4-5,8-9H,6H2,1-3H3/t9-/m0/s1.
What are the key properties of 2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide?
2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide has a molecular weight of 302.78 g/mol, XLogP of 2.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide is sourced from PubChem (CID 95623653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).