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

C13H17ClFN3O2S — CID 103050911

IUPAC3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C13H17ClFN3O2S/c1-9(2)8-18(5-3-4-16)21(19,20)12-7-10(14)6-11(17)13(12)15/h6-7,9H,3,5,8,17H2,1-2H3
InChIKeyUQOCDPHCAJPZHP-UHFFFAOYSA-N
MW333.82 g/mol
LogP2.62
Rot. Bonds6

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

3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide (PubChem CID 103050911) has the molecular formula C13H17ClFN3O2S and a molecular weight of 333.82 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
PubChem CID103050911
Molecular FormulaC13H17ClFN3O2S
Molecular Weight333.82 g/mol
Exact Mass333.07
IUPAC Name3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide
SMILESCC(C)CN(CCC#N)S(=O)(=O)c1cc(Cl)cc(N)c1F
InChIInChI=1S/C13H17ClFN3O2S/c1-9(2)8-18(5-3-4-16)21(19,20)12-7-10(14)6-11(17)13(12)15/h6-7,9H,3,5,8,17H2,1-2H3
InChIKeyUQOCDPHCAJPZHP-UHFFFAOYSA-N
XLogP2.62
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.82
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-amino-5-bromo-N-(2-cyanoethyl)-4-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 106491549
2,4-dichloro-N-(2-cyanoethyl)-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 103088037
3-amino-N-(2-cyanoethyl)-5-fluoro-4-methyl-N-(2-methylpropyl)benzenesulfonamide
CID 116791637
3-amino-N-(2-cyanoethyl)-5-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 63322527
2-chloro-4-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 103989351
4-amino-2-cyano-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61139569
3-amino-N-(2-cyanoethyl)-4,5-dimethyl-N-(2-methylpropyl)benzenesulfonamide
CID 61138618
4-amino-N-(2-cyanoethyl)-N-(2-methylpropyl)benzenesulfonamide
CID 61140706
3-amino-5-chloro-N-ethyl-2-fluoro-N-prop-2-ynylbenzenesulfonamide
CID 103051884
3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-N-ethyl-2-fluorobenzenesulfonamide
CID 103187486
2-amino-4-chloro-N-(2-cyanoethyl)-N-ethylbenzenesulfonamide
CID 61140226
5-amino-N,N-bis(2-cyanoethyl)-2-fluoro-3-methylbenzenesulfonamide
CID 80628049

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide (CID 103050911) is 3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide is CC(C)CN(CCC#N)S(=O)(=O)c1cc(Cl)cc(N)c1F.
What is the InChIKey of 3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide?
The InChIKey is UQOCDPHCAJPZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClFN3O2S/c1-9(2)8-18(5-3-4-16)21(19,20)12-7-10(14)6-11(17)13(12)15/h6-7,9H,3,5,8,17H2,1-2H3.
What are the key properties of 3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide?
3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide has a molecular weight of 333.82 g/mol, XLogP of 2.62, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(2-cyanoethyl)-2-fluoro-N-(2-methylpropyl)benzenesulfonamide is sourced from PubChem (CID 103050911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).