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

C12H19ClN2O4S — CID 107864427

IUPAC3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1cc(C)c(Cl)c(N)c1
InChIInChI=1S/C12H19ClN2O4S/c1-3-12(6-16,7-17)15-20(18,19)9-4-8(2)11(13)10(14)5-9/h4-5,15-17H,3,6-7,14H2,1-2H3
InChIKeyPHMJIZTZYKRKMN-UHFFFAOYSA-N
MW322.81 g/mol
LogP0.64
Rot. Bonds6

About 3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide

3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide (PubChem CID 107864427) has the molecular formula C12H19ClN2O4S and a molecular weight of 322.81 g/mol. Its IUPAC name is 3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
PubChem CID107864427
Molecular FormulaC12H19ClN2O4S
Molecular Weight322.81 g/mol
Exact Mass322.08
IUPAC Name3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide
SMILESCCC(CO)(CO)NS(=O)(=O)c1cc(C)c(Cl)c(N)c1
InChIInChI=1S/C12H19ClN2O4S/c1-3-12(6-16,7-17)15-20(18,19)9-4-8(2)11(13)10(14)5-9/h4-5,15-17H,3,6-7,14H2,1-2H3
InChIKeyPHMJIZTZYKRKMN-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

3-amino-N-[3-(hydroxymethyl)pentan-3-yl]-4,5-dimethylbenzenesulfonamide
CID 62522555
3-amino-5-chloro-N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methylbenzenesulfonamide
CID 107843755
5-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864496
4-amino-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-2-methylbenzenesulfonamide
CID 107864487
3-amino-4-chloro-5-methyl-N-piperidin-1-ylbenzenesulfonamide
CID 83012745
3-amino-4-chloro-N-(4-ethyl-1H-pyrazol-5-yl)-5-methylbenzenesulfonamide
CID 104617199
2-chloro-3-methyl-5-methylsulfonylaniline
CID 45156896
3-amino-4-chloro-5-methyl-N-(1,2,4-triazin-3-yl)benzenesulfonamide
CID 114386905
3-amino-4-chloro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-methylbenzenesulfonamide
CID 107213453
N-[3-(aminomethyl)pentan-3-yl]-4-fluoro-3,5-dimethylbenzenesulfonamide;hydrochloride
CID 119981261
4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-3-nitrobenzenesulfonamide
CID 107865153
2-amino-4-bromo-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]benzenesulfonamide
CID 107864437

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide?
The IUPAC name of 3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide (CID 107864427) is 3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide is CCC(CO)(CO)NS(=O)(=O)c1cc(C)c(Cl)c(N)c1.
What is the InChIKey of 3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide?
The InChIKey is PHMJIZTZYKRKMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O4S/c1-3-12(6-16,7-17)15-20(18,19)9-4-8(2)11(13)10(14)5-9/h4-5,15-17H,3,6-7,14H2,1-2H3.
What are the key properties of 3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide?
3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-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 3-amino-4-chloro-N-[1-hydroxy-2-(hydroxymethyl)butan-2-yl]-5-methylbenzenesulfonamide is sourced from PubChem (CID 107864427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).