4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide

C13H22N2O4S — CID 106289688

IUPAC4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C13H22N2O4S/c1-4-7-13(2,16)9-15-20(17,18)10-5-6-11(14)12(8-10)19-3/h5-6,8,15-16H,4,7,9,14H2,1-3H3
InChIKeyZWJDDYUSJZXFIX-UHFFFAOYSA-N
MW302.40 g/mol
LogP1.11
Rot. Bonds7

About 4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide

4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide (PubChem CID 106289688) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide
PubChem CID106289688
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide
SMILESCCCC(C)(O)CNS(=O)(=O)c1ccc(N)c(OC)c1
InChIInChI=1S/C13H22N2O4S/c1-4-7-13(2,16)9-15-20(17,18)10-5-6-11(14)12(8-10)19-3/h5-6,8,15-16H,4,7,9,14H2,1-3H3
InChIKeyZWJDDYUSJZXFIX-UHFFFAOYSA-N
XLogP1.11
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(2-hydroxy-2-methylpentyl)-4-methoxybenzenesulfonamide
CID 103835335
4-amino-N-(1-hydroxy-2-methylpropan-2-yl)-3-methoxybenzenesulfonamide
CID 81438341
3-bromo-N-(2-hydroxy-4-methoxy-2-methylbutyl)-4-methoxybenzenesulfonamide
CID 103834939
4-amino-N-[3-(methanesulfonamido)propyl]-3-methoxybenzenesulfonamide
CID 106333246
N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 103835403
2-methoxy-4-propylsulfonylaniline
CID 15153318
4-amino-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438601
N-(2-hydroxy-4-methoxy-2-methylbutyl)-3,4-dimethylbenzenesulfonamide
CID 103835050
4-cyano-N-(2-hydroxy-2-methylpentyl)-3-methylbenzenesulfonamide
CID 106833366
3-amino-4-methoxy-N-(2-methoxy-2-methylpropyl)benzenesulfonamide
CID 104758508
4-amino-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzenesulfonamide
CID 81438556
3-amino-N-(2-ethoxy-2-methylpropyl)-4-methoxybenzenesulfonamide
CID 114940446

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide (CID 106289688) is 4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide is CCCC(C)(O)CNS(=O)(=O)c1ccc(N)c(OC)c1.
What is the InChIKey of 4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide?
The InChIKey is ZWJDDYUSJZXFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-4-7-13(2,16)9-15-20(17,18)10-5-6-11(14)12(8-10)19-3/h5-6,8,15-16H,4,7,9,14H2,1-3H3.
What are the key properties of 4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide?
4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 1.11, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(2-hydroxy-2-methylpentyl)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 106289688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).