5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide

C12H19ClN2O4S — CID 107864496

IUPAC5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1cc(N)c(Cl)cc1C
InChIInChI=1S/C12H19ClN2O4S/c1-3-12(6-16,7-17)15-20(18,19)11-5-10(14)9(13)4-8(11)2/h4-5,15-17H,3,6-7,14H2,1-2H3
InChIKeySAGSDPVIGRYOFS-UHFFFAOYSA-N
MW322.81 g/mol
LogP0.64
Rot. Bonds6

About 5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide

5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide (PubChem CID 107864496) has the molecular formula C12H19ClN2O4S and a molecular weight of 322.81 g/mol. Its IUPAC name is 5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
PubChem CID107864496
Molecular FormulaC12H19ClN2O4S
Molecular Weight322.81 g/mol
Exact Mass322.08
IUPAC Name5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1cc(N)c(Cl)cc1C
InChIInChI=1S/C12H19ClN2O4S/c1-3-12(6-16,7-17)15-20(18,19)11-5-10(14)9(13)4-8(11)2/h4-5,15-17H,3,6-7,14H2,1-2H3
InChIKeySAGSDPVIGRYOFS-UHFFFAOYSA-N
XLogP0.64
TPSA112.65 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.81
LogP ≤ 50.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487
3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
CID 107864427
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437
5-amino-4-bromo-2-fluoro-N-[3-(hydroxymethyl)pentan-3-yl]benzenesulfonamide
CID 116530284
5-amino-4-chloro-2-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83013462
3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide
CID 62522555
2-amino-5-bromo-4-fluoro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864446
1-(5-amino-4-chloro-2-methylphenyl)sulfonyl-3-propylurea
CID 116645848
5-amino-4-chloro-N-(2-methoxy-2-methylpropyl)-2-methylbenzenesulfonamide
CID 104758539
N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methyl-4-nitrobenzenesulfonamide
CID 107866679
5-amino-4-chloro-N-[[1-(hydroxymethyl)cyclopropyl]methyl]-2-methylbenzenesulfonamide
CID 115454066
3-amino-5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843755

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide?
The IUPAC name of 5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide (CID 107864496) is 5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide.
What is the SMILES notation for 5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide?
The canonical SMILES for 5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide is CCC(CO)(CO)NS(=O)(=O)c1cc(N)c(Cl)cc1C.
What is the InChIKey of 5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide?
The InChIKey is SAGSDPVIGRYOFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O4S/c1-3-12(6-16,7-17)15-20(18,19)11-5-10(14)9(13)4-8(11)2/h4-5,15-17H,3,6-7,14H2,1-2H3.
What are the key properties of 5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide?
5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide has a molecular weight of 322.81 g/mol, XLogP of 0.64, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide is sourced from PubChem (CID 107864496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).