3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide

C14H20FN3O2S — CID 116791637

IUPAC3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(CCC#N)CC(C)C)cc1F
InChIInChI=1S/C14H20FN3O2S/c1-10(2)9-18(6-4-5-16)21(19,20)12-7-13(15)11(3)14(17)8-12/h7-8,10H,4,6,9,17H2,1-3H3
InChIKeyRVEYBEGYXPUOPT-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.28
Rot. Bonds6

About 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide

3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 116791637) has the molecular formula C14H20FN3O2S and a molecular weight of 313.40 g/mol. Its IUPAC name is 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
PubChem CID116791637
Molecular FormulaC14H20FN3O2S
Molecular Weight313.40 g/mol
Exact Mass313.13
IUPAC Name3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(CCC#N)CC(C)C)cc1F
InChIInChI=1S/C14H20FN3O2S/c1-10(2)9-18(6-4-5-16)21(19,20)12-7-13(15)11(3)14(17)8-12/h7-8,10H,4,6,9,17H2,1-3H3
InChIKeyRVEYBEGYXPUOPT-UHFFFAOYSA-N
XLogP2.28
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide 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

3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61138618
3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 63322527
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491549
3-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140705
3-amino-5-fluoro-4-methyl-N,N-dipropylbenzenesulfonamide
CID 116791316
6-amino-N-(2-cyanoethyl)-2,3-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61139759
3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103050911
3-amino-4,5-dimethyl-N,N-bis(2-methylpropyl)benzenesulfonamide
CID 43587373
4-amino-N-[2-(dimethylamino)ethyl]-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82845498
3-amino-5-fluoro-N,N,4-trimethylbenzenesulfonamide
CID 116791384
3-amino-5-fluoro-N-(3-hydroxybutyl)-N,4-dimethylbenzenesulfonamide
CID 116792317

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide (CID 116791637) is 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)N(CCC#N)CC(C)C)cc1F.
What is the InChIKey of 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is RVEYBEGYXPUOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20FN3O2S/c1-10(2)9-18(6-4-5-16)21(19,20)12-7-13(15)11(3)14(17)8-12/h7-8,10H,4,6,9,17H2,1-3H3.
What are the key properties of 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide?
3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 313.40 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 116791637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).