4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide

C12H17ClN2O3S — CID 81076001

IUPAC4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-8(7-14)5-12(16)15-11-6-9(19(2,17)18)3-4-10(11)13/h3-4,6,8H,5,7,14H2,1-2H3,(H,15,16)
InChIKeyMDCOUEMWNVQFEY-UHFFFAOYSA-N
MW304.80 g/mol
LogP1.67
Rot. Bonds5

About 4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide

4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide (PubChem CID 81076001) has the molecular formula C12H17ClN2O3S and a molecular weight of 304.80 g/mol. Its IUPAC name is 4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
PubChem CID81076001
Molecular FormulaC12H17ClN2O3S
Molecular Weight304.80 g/mol
Exact Mass304.06
IUPAC Name4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl
InChIInChI=1S/C12H17ClN2O3S/c1-8(7-14)5-12(16)15-11-6-9(19(2,17)18)3-4-10(11)13/h3-4,6,8H,5,7,14H2,1-2H3,(H,15,16)
InChIKeyMDCOUEMWNVQFEY-UHFFFAOYSA-N
XLogP1.67
TPSA89.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.80
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 54924414
3-(2-chloro-5-methylsulfonylanilino)-3-oxopropanoic acid
CID 62232235
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)acetamide
CID 60651950
N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 60629893
4-amino-N-(2-chloro-5-cyanophenyl)-3-methylbutanamide
CID 81079180
2-(aminomethyl)-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 65225878
3-amino-N-(2-chloro-5-sulfamoylphenyl)butanamide
CID 54924131
4-amino-3-methyl-N-(3-methylsulfonylphenyl)butanamide
CID 81075894
2-bromo-N-(2-chloro-5-methylsulfonylphenyl)propanamide
CID 107902980
(2S)-2-amino-N-(2-chloro-5-methylsulfonylphenyl)butanamide
CID 79025267
N-(2-chloro-5-methylsulfonylphenyl)-2-[(2-methylpropan-2-yl)oxy]acetamide
CID 115950284
N-(2-chloro-5-methylsulfonylphenyl)-2,2-difluoroacetamide
CID 113218224

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide?
The IUPAC name of 4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide (CID 81076001) is 4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide.
What is the SMILES notation for 4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide?
The canonical SMILES for 4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide is CC(CN)CC(=O)Nc1cc(S(C)(=O)=O)ccc1Cl.
What is the InChIKey of 4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide?
The InChIKey is MDCOUEMWNVQFEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3S/c1-8(7-14)5-12(16)15-11-6-9(19(2,17)18)3-4-10(11)13/h3-4,6,8H,5,7,14H2,1-2H3,(H,15,16).
What are the key properties of 4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide?
4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide has a molecular weight of 304.80 g/mol, XLogP of 1.67, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide is sourced from PubChem (CID 81076001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).