4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide

C17H18N2O4S — CID 9190439

IUPAC4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C17H18N2O4S/c1-12(16-10-14(22-2)6-9-17(16)23-3)19-24(20,21)15-7-4-13(11-18)5-8-15/h4-10,12,19H,1-3H3/t12-/m0/s1
InChIKeySWEFYABUHBSECV-LBPRGKRZSA-N
MW346.41 g/mol
LogP2.61
Rot. Bonds6

About 4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide

4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide (PubChem CID 9190439) has the molecular formula C17H18N2O4S and a molecular weight of 346.41 g/mol. Its IUPAC name is 4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
PubChem CID9190439
Molecular FormulaC17H18N2O4S
Molecular Weight346.41 g/mol
Exact Mass346.10
IUPAC Name4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
SMILESCOc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)c1
InChIInChI=1S/C17H18N2O4S/c1-12(16-10-14(22-2)6-9-17(16)23-3)19-24(20,21)15-7-4-13(11-18)5-8-15/h4-10,12,19H,1-3H3/t12-/m0/s1
InChIKeySWEFYABUHBSECV-LBPRGKRZSA-N
XLogP2.61
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.41
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(2,5-dimethoxyphenyl)ethyl]-4-ethoxybenzenesulfonamide
CID 22206237
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methylsulfonylbenzenesulfonamide
CID 133219385
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-methoxy-3-propan-2-ylbenzenesulfonamide
CID 133178714
5-[1-(2,5-dimethoxyphenyl)ethylsulfamoyl]-2-methoxy-N-methylbenzamide
CID 133203803
N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]methanesulfonamide
CID 51389866
N-[1-(2,5-dimethoxyphenyl)ethyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 22206259
3-chloro-4-(difluoromethoxy)-N-[1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide
CID 55681769
N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-methyl-3-nitrobenzenesulfonamide
CID 9190468
N-[1-(2,5-dimethoxyphenyl)ethyl]-3-nitrobenzenesulfonamide
CID 22206255
N-[1-(2,5-dimethoxyphenyl)ethyl]-1-ethylpyrazole-4-sulfonamide
CID 6464996
5-[[(1R)-1-(2,5-dimethoxyphenyl)ethyl]sulfamoyl]-N-ethyl-2-methoxybenzamide
CID 100553276
4-tert-butyl-N-[1-(2,5-dimethoxyphenyl)ethyl]-2,6-dimethylbenzenesulfonamide
CID 24671593

Frequently Asked Questions

What is the IUPAC name of 4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide?
The IUPAC name of 4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide (CID 9190439) is 4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide.
What is the SMILES notation for 4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide?
The canonical SMILES for 4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide is COc1ccc(OC)c([C@H](C)NS(=O)(=O)c2ccc(C#N)cc2)c1.
What is the InChIKey of 4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide?
The InChIKey is SWEFYABUHBSECV-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H18N2O4S/c1-12(16-10-14(22-2)6-9-17(16)23-3)19-24(20,21)15-7-4-13(11-18)5-8-15/h4-10,12,19H,1-3H3/t12-/m0/s1.
What are the key properties of 4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide?
4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide has a molecular weight of 346.41 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]benzenesulfonamide is sourced from PubChem (CID 9190439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).