N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide

C18H20N2O4S — CID 15981829

IUPACN-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@@](C)(C#N)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H20N2O4S/c1-13-5-8-15(9-6-13)25(21,22)20-18(2,12-19)14-7-10-16(23-3)17(11-14)24-4/h5-11,20H,1-4H3/t18-/m1/s1
InChIKeyGXSKFFSHKUWSDV-GOSISDBHSA-N
MW360.44 g/mol
LogP2.73
Rot. Bonds6

About N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide

N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide (PubChem CID 15981829) has the molecular formula C18H20N2O4S and a molecular weight of 360.44 g/mol. Its IUPAC name is N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
PubChem CID15981829
Molecular FormulaC18H20N2O4S
Molecular Weight360.44 g/mol
Exact Mass360.11
IUPAC NameN-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide
SMILESCOc1ccc([C@@](C)(C#N)NS(=O)(=O)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C18H20N2O4S/c1-13-5-8-15(9-6-13)25(21,22)20-18(2,12-19)14-7-10-16(23-3)17(11-14)24-4/h5-11,20H,1-4H3/t18-/m1/s1
InChIKeyGXSKFFSHKUWSDV-GOSISDBHSA-N
XLogP2.73
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(3-chlorophenyl)-1-cyanoethyl]-4-methylbenzenesulfonamide
CID 135070084
4-methyl-N-(2,4,5-trimethoxyphenyl)benzenesulfonamide
CID 101056071
N-tert-butyl-3,4-dimethoxybenzenesulfonamide
CID 795187
N-[(1R)-1-cyano-1-cyclopropylethyl]-3,4-dimethoxybenzenesulfonamide
CID 8795871
(2S)-3-(3,4-dimethoxyphenyl)-2-methyl-2-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 15743218
N-[2-(3,4-dimethoxyphenyl)propan-2-yl]-2,4-dimethylbenzenesulfonamide
CID 113091545
N-[1-cyano-1-(2-fluorophenyl)ethyl]-4-methylbenzenesulfonamide
CID 135071001
4-methoxy-3-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 4126284
N-(2-cyanobutan-2-yl)-4-methylbenzenesulfonamide
CID 61122906
N-[2-(3,4-dimethoxyphenyl)propan-2-yl]methanesulfonamide
CID 110441258
3-chloro-N-[2-(3,4-dimethoxyphenyl)propan-2-yl]benzenesulfonamide
CID 113091569
N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 61127916

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide (CID 15981829) is N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide is COc1ccc([C@@](C)(C#N)NS(=O)(=O)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
The InChIKey is GXSKFFSHKUWSDV-GOSISDBHSA-N. The full InChI is InChI=1S/C18H20N2O4S/c1-13-5-8-15(9-6-13)25(21,22)20-18(2,12-19)14-7-10-16(23-3)17(11-14)24-4/h5-11,20H,1-4H3/t18-/m1/s1.
What are the key properties of N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide?
N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide has a molecular weight of 360.44 g/mol, XLogP of 2.73, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-cyano-1-(3,4-dimethoxyphenyl)ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 15981829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).