3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide

C13H21ClN2O3S — CID 106139696

IUPAC3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NCC(C)(C)CCO
InChIInChI=1S/C13H21ClN2O3S/c1-9-11(15)6-10(14)7-12(9)20(18,19)16-8-13(2,3)4-5-17/h6-7,16-17H,4-5,8,15H2,1-3H3
InChIKeyXQLDCHZBFFBGOF-UHFFFAOYSA-N
MW320.84 g/mol
LogP1.92
Rot. Bonds6

About 3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide

3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide (PubChem CID 106139696) has the molecular formula C13H21ClN2O3S and a molecular weight of 320.84 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
PubChem CID106139696
Molecular FormulaC13H21ClN2O3S
Molecular Weight320.84 g/mol
Exact Mass320.10
IUPAC Name3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
SMILESCc1c(N)cc(Cl)cc1S(=O)(=O)NCC(C)(C)CCO
InChIInChI=1S/C13H21ClN2O3S/c1-9-11(15)6-10(14)7-12(9)20(18,19)16-8-13(2,3)4-5-17/h6-7,16-17H,4-5,8,15H2,1-3H3
InChIKeyXQLDCHZBFFBGOF-UHFFFAOYSA-N
XLogP1.92
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 51.92
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

2-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139679
3-amino-5-chloro-N-[2-(dimethylamino)-2-methylpropyl]-2-methylbenzenesulfonamide
CID 114379407
3-amino-5-chloro-N-(3,3-dimethylbutyl)-2-methylbenzenesulfonamide
CID 114380295
3-amino-5-chloro-N-(6-hydroxyhexyl)-2-methylbenzenesulfonamide
CID 107843473
5-amino-3-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139792
5-amino-2-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139709
3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139850
3-amino-5-chloro-2-methyl-N-(2,3,3-trimethylbutyl)benzenesulfonamide
CID 114380077
2,5-dichloro-N-(4-hydroxy-2,2-dimethylbutyl)thiophene-3-sulfonamide
CID 113318751
5-amino-2-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 106140140
3-amino-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-2,6-dimethylbenzenesulfonamide
CID 106139845
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylbenzenesulfonamide
CID 106140106

Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide (CID 106139696) is 3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide is Cc1c(N)cc(Cl)cc1S(=O)(=O)NCC(C)(C)CCO.
What is the InChIKey of 3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide?
The InChIKey is XQLDCHZBFFBGOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2O3S/c1-9-11(15)6-10(14)7-12(9)20(18,19)16-8-13(2,3)4-5-17/h6-7,16-17H,4-5,8,15H2,1-3H3.
What are the key properties of 3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide?
3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide has a molecular weight of 320.84 g/mol, XLogP of 1.92, 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-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide is sourced from PubChem (CID 106139696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).