2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide

C13H16ClN3O3S — CID 115582147

IUPAC2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3O3S/c1-9(2)16-13(18)8-17(3)21(19,20)11-5-4-10(7-15)12(14)6-11/h4-6,9H,8H2,1-3H3,(H,16,18)
InChIKeyBNXOZXIWELXKDS-UHFFFAOYSA-N
MW329.81 g/mol
LogP1.36
Rot. Bonds5

About 2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide

2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide (PubChem CID 115582147) has the molecular formula C13H16ClN3O3S and a molecular weight of 329.81 g/mol. Its IUPAC name is 2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide.

Molecular Properties

Compound Name2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
PubChem CID115582147
Molecular FormulaC13H16ClN3O3S
Molecular Weight329.81 g/mol
Exact Mass329.06
IUPAC Name2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
SMILESCC(C)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1
InChIInChI=1S/C13H16ClN3O3S/c1-9(2)16-13(18)8-17(3)21(19,20)11-5-4-10(7-15)12(14)6-11/h4-6,9H,8H2,1-3H3,(H,16,18)
InChIKeyBNXOZXIWELXKDS-UHFFFAOYSA-N
XLogP1.36
TPSA90.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.81
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-4-cyano-N-methyl-N-(2-methylprop-2-enyl)benzenesulfonamide
CID 113356116
2-[(4-chlorophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 7370786
N-(3-chloro-4-cyanophenyl)-2-[(3,4-dimethylphenyl)sulfonyl-methylamino]acetamide
CID 38014178
methyl 3-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]propanoate
CID 115588841
3-chloro-4-cyano-N-methyl-N-propylbenzenesulfonamide
CID 112687657
3-chloro-4-cyano-N-(2-hydroxy-2-methylpropyl)-N-methylbenzenesulfonamide
CID 112547861
2-[(4-cyanophenyl)sulfonyl-methylamino]-N-[1-(3,4-dichlorophenyl)ethyl]acetamide
CID 24664138
3-chloro-4-cyano-N-methyl-N-(3-methylbutan-2-yl)benzenesulfonamide
CID 115588788
2-[(3-aminophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 61127954
2-[(3-bromophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide
CID 40703932
3-chloro-4-cyano-N-methyl-N-(3,3,3-trifluoropropyl)benzenesulfonamide
CID 115591023
2-[methyl-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]amino]-N-propan-2-ylacetamide
CID 8815647

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide?
The IUPAC name of 2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide (CID 115582147) is 2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide.
What is the SMILES notation for 2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide?
The canonical SMILES for 2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide is CC(C)NC(=O)CN(C)S(=O)(=O)c1ccc(C#N)c(Cl)c1.
What is the InChIKey of 2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide?
The InChIKey is BNXOZXIWELXKDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3S/c1-9(2)16-13(18)8-17(3)21(19,20)11-5-4-10(7-15)12(14)6-11/h4-6,9H,8H2,1-3H3,(H,16,18).
What are the key properties of 2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide?
2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide has a molecular weight of 329.81 g/mol, XLogP of 1.36, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-cyanophenyl)sulfonyl-methylamino]-N-propan-2-ylacetamide is sourced from PubChem (CID 115582147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).