3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide

C15H26N2O3S — CID 106139933

IUPAC3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(C)CCCO)cc(N)c1C
InChIInChI=1S/C15H26N2O3S/c1-11-8-13(9-14(16)12(11)2)21(19,20)17-10-15(3,4)6-5-7-18/h8-9,17-18H,5-7,10,16H2,1-4H3
InChIKeyJRFYYMSDLUSGJG-UHFFFAOYSA-N
MW314.45 g/mol
LogP1.96
Rot. Bonds7

About 3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide

3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide (PubChem CID 106139933) has the molecular formula C15H26N2O3S and a molecular weight of 314.45 g/mol. Its IUPAC name is 3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide
PubChem CID106139933
Molecular FormulaC15H26N2O3S
Molecular Weight314.45 g/mol
Exact Mass314.17
IUPAC Name3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCC(C)(C)CCCO)cc(N)c1C
InChIInChI=1S/C15H26N2O3S/c1-11-8-13(9-14(16)12(11)2)21(19,20)17-10-15(3,4)6-5-7-18/h8-9,17-18H,5-7,10,16H2,1-4H3
InChIKeyJRFYYMSDLUSGJG-UHFFFAOYSA-N
XLogP1.96
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.45
LogP ≤ 51.96
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-4-fluoro-N-(4-hydroxy-2,2-dimethylbutyl)-5-methylbenzenesulfonamide
CID 106139797
5-amino-2-chloro-N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 106140140
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-2-methylbenzenesulfonamide
CID 106140106
N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 103896593
3-amino-N-[3-(2-hydroxyethoxy)propyl]-4,5-dimethylbenzenesulfonamide
CID 106308624
5-amino-2,3-difluoro-N-(5-hydroxy-2,2-dimethylpentyl)benzenesulfonamide
CID 106139996
3-amino-N-[2-(2-hydroxyethoxy)ethyl]-4,5-dimethylbenzenesulfonamide
CID 62499253
3-amino-4-[(5-hydroxy-2,2-dimethylpentyl)amino]-N-methylbenzenesulfonamide
CID 106141042
3-amino-4-chloro-N-(4-hydroxy-2,2-dimethylbutyl)benzenesulfonamide
CID 106139850
3-amino-N-(5-hydroxy-4-methylpentyl)-4,5-dimethylbenzenesulfonamide
CID 106152997
3-amino-5-chloro-N-(4-hydroxy-2,2-dimethylbutyl)-2-methylbenzenesulfonamide
CID 106139696
3-amino-N-(2-hydroxypropyl)-4,5-dimethylbenzenesulfonamide
CID 43498714

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide?
The IUPAC name of 3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide (CID 106139933) is 3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide.
What is the SMILES notation for 3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide?
The canonical SMILES for 3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide is Cc1cc(S(=O)(=O)NCC(C)(C)CCCO)cc(N)c1C.
What is the InChIKey of 3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide?
The InChIKey is JRFYYMSDLUSGJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26N2O3S/c1-11-8-13(9-14(16)12(11)2)21(19,20)17-10-15(3,4)6-5-7-18/h8-9,17-18H,5-7,10,16H2,1-4H3.
What are the key properties of 3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide?
3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide has a molecular weight of 314.45 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-(5-hydroxy-2,2-dimethylpentyl)-4,5-dimethylbenzenesulfonamide is sourced from PubChem (CID 106139933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).