2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide

C12H14BrN3O3S — CID 119040585

IUPAC2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1cc(Br)ccc1C#N)C(N)=O
InChIInChI=1S/C12H14BrN3O3S/c1-7(2)11(12(15)17)16-20(18,19)10-5-9(13)4-3-8(10)6-14/h3-5,7,11,16H,1-2H3,(H2,15,17)
InChIKeyYXUDQSZVWYBFES-UHFFFAOYSA-N
MW360.23 g/mol
LogP1.11
Rot. Bonds5

About 2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide

2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide (PubChem CID 119040585) has the molecular formula C12H14BrN3O3S and a molecular weight of 360.23 g/mol. Its IUPAC name is 2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide.

Molecular Properties

Compound Name2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide
PubChem CID119040585
Molecular FormulaC12H14BrN3O3S
Molecular Weight360.23 g/mol
Exact Mass358.99
IUPAC Name2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide
SMILESCC(C)C(NS(=O)(=O)c1cc(Br)ccc1C#N)C(N)=O
InChIInChI=1S/C12H14BrN3O3S/c1-7(2)11(12(15)17)16-20(18,19)10-5-9(13)4-3-8(10)6-14/h3-5,7,11,16H,1-2H3,(H2,15,17)
InChIKeyYXUDQSZVWYBFES-UHFFFAOYSA-N
XLogP1.11
TPSA113.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.23
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[5-bromo-2-(methylamino)-3-pyridinyl]sulfonylamino]-3-methylbutanamide
CID 106347101
2-[(2-amino-5-bromophenyl)sulfonylamino]propanamide
CID 54889044
2-[(5-cyanothiophen-2-yl)sulfonylamino]-3-methylbutanamide
CID 106345606
2-[(2-amino-4-nitrophenyl)sulfonylamino]-3-methylbutanamide
CID 106347100
2-[(5-chloro-2-cyanophenyl)sulfonylamino]-3-methylpentanoic acid
CID 43245317
2-[(2-amino-4-chlorophenyl)sulfonylamino]-3-methylbutanamide
CID 106343791
4-[(5-bromo-2-cyanophenyl)sulfonylamino]butanoic acid
CID 122067629
2-[(4-amino-3-methylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343811
3-(4-bromo-2-cyanophenoxy)-2-methylpropanamide
CID 83144792
2-[(3-amino-2,5-dimethylphenyl)sulfonylamino]-3-methylbutanamide
CID 106343844
(2S)-2-[(2,5-dibromophenyl)sulfonylamino]-3-methylpentanoic acid
CID 61173478
(2S)-2-[(4-bromophenyl)sulfonylamino]-3-methylbutanoate
CID 6933555

Frequently Asked Questions

What is the IUPAC name of 2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide?
The IUPAC name of 2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide (CID 119040585) is 2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide.
What is the SMILES notation for 2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide?
The canonical SMILES for 2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide is CC(C)C(NS(=O)(=O)c1cc(Br)ccc1C#N)C(N)=O.
What is the InChIKey of 2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide?
The InChIKey is YXUDQSZVWYBFES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrN3O3S/c1-7(2)11(12(15)17)16-20(18,19)10-5-9(13)4-3-8(10)6-14/h3-5,7,11,16H,1-2H3,(H2,15,17).
What are the key properties of 2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide?
2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide has a molecular weight of 360.23 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-bromo-2-cyanophenyl)sulfonylamino]-3-methylbutanamide is sourced from PubChem (CID 119040585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).