4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide

C12H18ClN3O3S — CID 81076100

IUPAC4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C12H18ClN3O3S/c1-8(7-14)5-12(17)15-9-3-4-11(10(13)6-9)16-20(2,18)19/h3-4,6,8,16H,5,7,14H2,1-2H3,(H,15,17)
InChIKeyRKZVXMMAFVTBPW-UHFFFAOYSA-N
MW319.81 g/mol
LogP1.63
Rot. Bonds6

About 4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide

4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide (PubChem CID 81076100) has the molecular formula C12H18ClN3O3S and a molecular weight of 319.81 g/mol. Its IUPAC name is 4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide.

Molecular Properties

Compound Name4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide
PubChem CID81076100
Molecular FormulaC12H18ClN3O3S
Molecular Weight319.81 g/mol
Exact Mass319.08
IUPAC Name4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide
SMILESCC(CN)CC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1
InChIInChI=1S/C12H18ClN3O3S/c1-8(7-14)5-12(17)15-9-3-4-11(10(13)6-9)16-20(2,18)19/h3-4,6,8,16H,5,7,14H2,1-2H3,(H,15,17)
InChIKeyRKZVXMMAFVTBPW-UHFFFAOYSA-N
XLogP1.63
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.81
LogP ≤ 51.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-N-[4-(methanesulfonamido)-3-methylphenyl]-3-methylbutanamide
CID 81076245
3-(aminomethyl)-N-[3-chloro-4-(methanesulfonamido)phenyl]pentanamide
CID 81070770
2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]propanamide
CID 43711074
4-amino-N-[3-chloro-4-(dimethylamino)phenyl]-3-methylbutanamide
CID 81076197
2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylpentanamide
CID 43711077
2-[2-[3-chloro-4-(methanesulfonamido)anilino]-2-oxoethyl]sulfanylacetic acid
CID 104569450
2-bromo-N-[3-chloro-4-(methanesulfonamido)phenyl]butanamide
CID 62855661
N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(prop-2-ynylamino)acetamide
CID 79287467
4-amino-N-(2-chloro-5-methylsulfonylphenyl)-3-methylbutanamide
CID 81076001
(2R)-2-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3,3-dimethylbutanamide
CID 103928886
N-[3-chloro-4-(methanesulfonamido)phenyl]-2-(2-methylpropoxy)propanamide
CID 47030973
N-[3-chloro-4-(methanesulfonamido)phenyl]methanesulfonamide
CID 5120140

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide?
The IUPAC name of 4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide (CID 81076100) is 4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide.
What is the SMILES notation for 4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide?
The canonical SMILES for 4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide is CC(CN)CC(=O)Nc1ccc(NS(C)(=O)=O)c(Cl)c1.
What is the InChIKey of 4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide?
The InChIKey is RKZVXMMAFVTBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O3S/c1-8(7-14)5-12(17)15-9-3-4-11(10(13)6-9)16-20(2,18)19/h3-4,6,8,16H,5,7,14H2,1-2H3,(H,15,17).
What are the key properties of 4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide?
4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide has a molecular weight of 319.81 g/mol, XLogP of 1.63, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-[3-chloro-4-(methanesulfonamido)phenyl]-3-methylbutanamide is sourced from PubChem (CID 81076100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).