3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide

C13H17BrN2O3S — CID 97243604

IUPAC3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@](C)(C#N)CC)cc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-4-13(3,9-15)16-20(17,18)10-6-7-12(19-5-2)11(14)8-10/h6-8,16H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyLNJMOXWKIGKMBC-ZDUSSCGKSA-N
MW361.26 g/mol
LogP2.82
Rot. Bonds6

About 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide

3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide (PubChem CID 97243604) has the molecular formula C13H17BrN2O3S and a molecular weight of 361.26 g/mol. Its IUPAC name is 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound Name3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide
PubChem CID97243604
Molecular FormulaC13H17BrN2O3S
Molecular Weight361.26 g/mol
Exact Mass360.01
IUPAC Name3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)N[C@](C)(C#N)CC)cc1Br
InChIInChI=1S/C13H17BrN2O3S/c1-4-13(3,9-15)16-20(17,18)10-6-7-12(19-5-2)11(14)8-10/h6-8,16H,4-5H2,1-3H3/t13-/m0/s1
InChIKeyLNJMOXWKIGKMBC-ZDUSSCGKSA-N
XLogP2.82
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.26
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide 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

N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-ethoxybenzenesulfonamide;hydrochloride
CID 119975663
3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 119973197
4-ethoxy-3-(methylaminomethyl)-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 106031601
3-(aminomethyl)-4-ethoxy-N-(3-methylpentan-3-yl)benzenesulfonamide
CID 106331682
4-cyano-N-(2-cyanobutan-2-yl)-2-methylbenzenesulfonamide
CID 103849897
3-bromo-N-[[4-(tert-butylsulfamoyl)phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17074018
3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride
CID 120664517
4-bromo-3-ethoxy-N-ethylbenzenesulfonamide
CID 39845206
2-amino-N-[4-[(3-bromo-4-ethoxyphenyl)sulfamoyl]anilino]-2-oxoethanimidoyl cyanide
CID 4843946
3-bromo-4-ethoxy-N-pyrrolidin-3-ylbenzenesulfonamide
CID 119967107
4-bromo-3-ethoxy-N-propylbenzenesulfonamide
CID 6473509
4-bromo-3-ethoxy-N-prop-2-enylbenzenesulfonamide
CID 25252499

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide?
The IUPAC name of 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide (CID 97243604) is 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)N[C@](C)(C#N)CC)cc1Br.
What is the InChIKey of 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide?
The InChIKey is LNJMOXWKIGKMBC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17BrN2O3S/c1-4-13(3,9-15)16-20(17,18)10-6-7-12(19-5-2)11(14)8-10/h6-8,16H,4-5H2,1-3H3/t13-/m0/s1.
What are the key properties of 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide?
3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide has a molecular weight of 361.26 g/mol, XLogP of 2.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 97243604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).