3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide

C11H14ClN3O2S — CID 55174715

IUPAC3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C11H14ClN3O2S/c1-8(5-6-13)15(2)18(16,17)9-3-4-10(12)11(14)7-9/h3-4,7-8H,5,14H2,1-2H3
InChIKeyUQRYCVFXOVZQEH-UHFFFAOYSA-N
MW287.77 g/mol
LogP1.84
Rot. Bonds4

About 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide

3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide (PubChem CID 55174715) has the molecular formula C11H14ClN3O2S and a molecular weight of 287.77 g/mol. Its IUPAC name is 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
PubChem CID55174715
Molecular FormulaC11H14ClN3O2S
Molecular Weight287.77 g/mol
Exact Mass287.05
IUPAC Name3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
SMILESCC(CC#N)N(C)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C11H14ClN3O2S/c1-8(5-6-13)15(2)18(16,17)9-3-4-10(12)11(14)7-9/h3-4,7-8H,5,14H2,1-2H3
InChIKeyUQRYCVFXOVZQEH-UHFFFAOYSA-N
XLogP1.84
TPSA87.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.77
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide 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-4-chloro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43569761
2-amino-5-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide
CID 63225760
3-amino-N-(1-cyanopropan-2-yl)-N,4,5-trimethylbenzenesulfonamide
CID 55174714
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1H-indene-5-sulfonamide
CID 55174736
4-bromo-N-(1-cyanopropan-2-yl)-3-fluoro-N-methylbenzenesulfonamide
CID 71997631
N-(1-cyanopropan-2-yl)-N-methyl-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 63224866
2-chloro-N-[(2S)-1-cyanopropan-2-yl]-5-methoxy-N-methylbenzenesulfonamide
CID 95623653
3-amino-4-ethyl-N-methyl-N-propan-2-ylbenzenesulfonamide
CID 43257148
N-(1-cyanopropan-2-yl)-4-(ethylamino)-N-methylbenzenesulfonamide
CID 63228547
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzamide
CID 63221612
3-amino-N-(1-cyanopropan-2-yl)-N,2,5-trimethylbenzenesulfonamide
CID 79889751
3-amino-4-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 61138875

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide (CID 55174715) is 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide is CC(CC#N)N(C)S(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
The InChIKey is UQRYCVFXOVZQEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClN3O2S/c1-8(5-6-13)15(2)18(16,17)9-3-4-10(12)11(14)7-9/h3-4,7-8H,5,14H2,1-2H3.
What are the key properties of 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide?
3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide has a molecular weight of 287.77 g/mol, XLogP of 1.84, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-chloro-N-(1-cyanopropan-2-yl)-N-methylbenzenesulfonamide is sourced from PubChem (CID 55174715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).