3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide

C12H18ClN3O3S — CID 106914097

IUPAC3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H18ClN3O3S/c1-8(12(17)15-2)7-16(3)20(18,19)9-4-5-10(13)11(14)6-9/h4-6,8H,7,14H2,1-3H3,(H,15,17)
InChIKeyJDBUTRPZPDGPQC-UHFFFAOYSA-N
MW319.81 g/mol
LogP0.92
Rot. Bonds5

About 3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide

3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide (PubChem CID 106914097) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide.

Molecular Properties

Compound Name3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
PubChem CID106914097
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
SMILESCNC(=O)C(C)CN(C)S(=O)(=O)c1ccc(Cl)c(N)c1
InChIInChI=1S/C12H18ClN3O3S/c1-8(12(17)15-2)7-16(3)20(18,19)9-4-5-10(13)11(14)6-9/h4-6,8H,7,14H2,1-3H3,(H,15,17)
InChIKeyJDBUTRPZPDGPQC-UHFFFAOYSA-N
XLogP0.92
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N-methylacetamide
CID 43374804
3-[(4-amino-2,6-dichlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106914100
3-[[4-(1-hydroxyethyl)phenyl]sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106917610
2-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,N-dimethylacetamide
CID 43374844
3-amino-4-chloro-N-(2-hydroxyethyl)-N-methylbenzenesulfonamide
CID 43345894
3-(2-amino-N-methyl-4-sulfamoylanilino)-N,2-dimethylpropanamide
CID 106914323
3-[(6-amino-2,3-dimethylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106914039
3-[(3-amino-2-methylphenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide
CID 106914050
methyl 3-[(3-amino-4-fluorophenyl)sulfonyl-methylamino]-2-methylpropanoate
CID 61141111
3-amino-4-chloro-N-[2-(dimethylamino)ethyl]-N-(2-methylpropyl)benzenesulfonamide
CID 61138875
3-amino-4-chloro-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 43569761
3-amino-4-chloro-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 62058073

Frequently Asked Questions

What is the IUPAC name of 3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The IUPAC name of 3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide (CID 106914097) is 3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide.
What is the SMILES notation for 3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The canonical SMILES for 3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide is CNC(=O)C(C)CN(C)S(=O)(=O)c1ccc(Cl)c(N)c1.
What is the InChIKey of 3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
The InChIKey is JDBUTRPZPDGPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-8(12(17)15-2)7-16(3)20(18,19)9-4-5-10(13)11(14)6-9/h4-6,8H,7,14H2,1-3H3,(H,15,17).
What are the key properties of 3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide?
3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide has a molecular weight of 319.81 g/mol, XLogP of 0.92, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-amino-4-chlorophenyl)sulfonyl-methylamino]-N,2-dimethylpropanamide is sourced from PubChem (CID 106914097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).