3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide

C12H19ClN2O3S — CID 114380250

IUPAC3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide
SMILESCCC(CCO)NS(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C12H19ClN2O3S/c1-3-10(4-5-16)15-19(17,18)12-7-9(13)6-11(14)8(12)2/h6-7,10,15-16H,3-5,14H2,1-2H3
InChIKeyOJUBBJNPOQLFIS-UHFFFAOYSA-N
MW306.81 g/mol
LogP1.67
Rot. Bonds6

About 3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide

3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide (PubChem CID 114380250) has the molecular formula C12H19ClN2O3S and a molecular weight of 306.81 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide
PubChem CID114380250
Molecular FormulaC12H19ClN2O3S
Molecular Weight306.81 g/mol
Exact Mass306.08
IUPAC Name3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide
SMILESCCC(CCO)NS(=O)(=O)c1cc(Cl)cc(N)c1C
InChIInChI=1S/C12H19ClN2O3S/c1-3-10(4-5-16)15-19(17,18)12-7-9(13)6-11(14)8(12)2/h6-7,10,15-16H,3-5,14H2,1-2H3
InChIKeyOJUBBJNPOQLFIS-UHFFFAOYSA-N
XLogP1.67
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.81
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-5-chloro-N-hexan-3-yl-2-methylbenzenesulfonamide
CID 114379488
2-amino-4-chloro-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 113495486
3-amino-5-chloro-2-methyl-N-pentan-2-ylbenzenesulfonamide
CID 114378688
3-amino-5-chloro-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843473
3-amino-5-chloro-N-[1-(dimethylamino)propan-2-yl]-2-methylbenzenesulfonamide
CID 114380051
3-amino-5-chloro-2-methyl-N-(4-methylsulfinylbutan-2-yl)benzenesulfonamide
CID 114380242
3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139696
2-amino-4-chloro-N-(4-hydroxy-1-methoxybutan-2-yl)benzenesulfonamide
CID 106152688
5-amino-N-[(2R)-1-hydroxybutan-2-yl]-2,3-dimethylbenzenesulfonamide
CID 93081202
5-bromo-2-chloro-N-(1-hydroxypentan-3-yl)pyridine-3-sulfonamide
CID 115755260
3-amino-5-chloro-2-fluoro-N-(1-hydroxy-4,4-dimethylpentan-3-yl)benzenesulfonamide
CID 106348102
4-amino-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 104600082

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide (CID 114380250) is 3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide is CCC(CCO)NS(=O)(=O)c1cc(Cl)cc(N)c1C.
What is the InChIKey of 3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide?
The InChIKey is OJUBBJNPOQLFIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2O3S/c1-3-10(4-5-16)15-19(17,18)12-7-9(13)6-11(14)8(12)2/h6-7,10,15-16H,3-5,14H2,1-2H3.
What are the key properties of 3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide?
3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide has a molecular weight of 306.81 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(1-hydroxypentan-3-yl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 114380250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).