(2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide

C13H15ClN2O4S — CID 98771742

IUPAC(2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide
SMILESCCO[C@@H](CC)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O4S/c1-3-12(20-4-2)13(17)16-21(18,19)10-6-5-9(8-15)11(14)7-10/h5-7,12H,3-4H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyQRSCCAIQIOOCKM-LBPRGKRZSA-N
MW330.79 g/mol
LogP1.83
Rot. Bonds6

About (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide

(2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide (PubChem CID 98771742) has the molecular formula C13H15ClN2O4S and a molecular weight of 330.79 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide
PubChem CID98771742
Molecular FormulaC13H15ClN2O4S
Molecular Weight330.79 g/mol
Exact Mass330.04
IUPAC Name(2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide
SMILESCCO[C@@H](CC)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H15ClN2O4S/c1-3-12(20-4-2)13(17)16-21(18,19)10-6-5-9(8-15)11(14)7-10/h5-7,12H,3-4H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyQRSCCAIQIOOCKM-LBPRGKRZSA-N
XLogP1.83
TPSA96.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.79
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(3-chloro-4-cyanophenyl)sulfonyl-4-methoxy-2-methylbutanamide
CID 96563455
N-(3-chloro-4-cyanophenyl)sulfonyl-2,2-dimethylpropanamide
CID 146125461
3-chloro-4-cyano-N-(1-ethoxypropan-2-yl)benzenesulfonamide
CID 112686588
methyl (2S)-2-[(3-chloro-4-cyanophenyl)sulfonylamino]propanoate
CID 87040378
3-chloro-4-cyano-N-(1-hydroxypropan-2-yl)benzenesulfonamide
CID 115755311
3-chloro-4-cyano-N-propan-2-ylbenzenesulfonamide
CID 112684851
2-[(3-chloro-4-cyanophenyl)sulfonylamino]acetic acid
CID 112685913
3-chloro-4-cyano-N-(2-methoxypropyl)benzenesulfonamide
CID 102697592
methyl 2-[(3-chloro-4-cyanophenyl)sulfonylamino]-2-methylpropanoate
CID 47034929
(2S)-N-[4-cyano-3-(trifluoromethyl)phenyl]sulfonyl-2-methylbutanamide
CID 94188912
3-chloro-4-cyano-N-[2-(ethylamino)ethyl]benzenesulfonamide
CID 112703431
3-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 112686409

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide?
The IUPAC name of (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide (CID 98771742) is (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide is CCO[C@@H](CC)C(=O)NS(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide?
The InChIKey is QRSCCAIQIOOCKM-LBPRGKRZSA-N. The full InChI is InChI=1S/C13H15ClN2O4S/c1-3-12(20-4-2)13(17)16-21(18,19)10-6-5-9(8-15)11(14)7-10/h5-7,12H,3-4H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide?
(2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide has a molecular weight of 330.79 g/mol, XLogP of 1.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-cyanophenyl)sulfonyl-2-ethoxybutanamide is sourced from PubChem (CID 98771742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).