3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide

C12H14ClN3O3S — CID 104600873

IUPAC3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClN3O3S/c1-12(2,6-11(15)17)16-20(18,19)10-4-3-8(7-14)5-9(10)13/h3-5,16H,6H2,1-2H3,(H2,15,17)
InChIKeyHVXHDTBZBWCSBV-UHFFFAOYSA-N
MW315.78 g/mol
LogP1.14
Rot. Bonds5

About 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide

3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 104600873) has the molecular formula C12H14ClN3O3S and a molecular weight of 315.78 g/mol. Its IUPAC name is 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID104600873
Molecular FormulaC12H14ClN3O3S
Molecular Weight315.78 g/mol
Exact Mass315.04
IUPAC Name3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)(CC(N)=O)NS(=O)(=O)c1ccc(C#N)cc1Cl
InChIInChI=1S/C12H14ClN3O3S/c1-12(2,6-11(15)17)16-20(18,19)10-4-3-8(7-14)5-9(10)13/h3-5,16H,6H2,1-2H3,(H2,15,17)
InChIKeyHVXHDTBZBWCSBV-UHFFFAOYSA-N
XLogP1.14
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.78
LogP ≤ 51.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-chloro-4-cyano-N-(2,2-dimethylpropyl)benzenesulfonamide
CID 103989185
2-chloro-4-cyano-N-[(2S)-1-hydroxypropan-2-yl]benzenesulfonamide
CID 103989875
2-[[2-[(2-chloro-4-cyanophenyl)sulfonylamino]acetyl]amino]acetic acid
CID 103988510
2-chloro-4-cyano-N-(2-ethoxy-2-methylpropyl)benzenesulfonamide
CID 114942473
2-chloro-4-cyano-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 103989511
N-but-3-yn-2-yl-2-chloro-4-cyanobenzenesulfonamide
CID 114419165
3-[[4-(aminomethyl)-3-chlorophenyl]sulfonylamino]-3-methylbutanamide
CID 106096174
4-(3-aminoprop-1-ynyl)-2-chloro-N-(2-methylbutan-2-yl)benzenesulfonamide
CID 60844090
3-[(4-carbamothioyl-3-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 106096774
2-[butyl-(2-chloro-4-cyanophenyl)sulfonylamino]acetamide
CID 103989074
3-(benzenesulfonamido)-3-methylbutanamide
CID 104600859
3-[(5-amino-2-ethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106095517

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide (CID 104600873) is 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide is CC(C)(CC(N)=O)NS(=O)(=O)c1ccc(C#N)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is HVXHDTBZBWCSBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3S/c1-12(2,6-11(15)17)16-20(18,19)10-4-3-8(7-14)5-9(10)13/h3-5,16H,6H2,1-2H3,(H2,15,17).
What are the key properties of 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide?
3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 315.78 g/mol, XLogP of 1.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-cyanophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 104600873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).