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

C13H22N2O4S — CID 107150845

IUPAC4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC(O)CC(C)C)ccc1N
InChIInChI=1S/C13H22N2O4S/c1-9(2)6-10(16)8-15-20(17,18)11-4-5-12(14)13(7-11)19-3/h4-5,7,9-10,15-16H,6,8,14H2,1-3H3
InChIKeyFPZAWDWCQHRDKQ-UHFFFAOYSA-N
MW302.40 g/mol
LogP0.96
Rot. Bonds7

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

4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide (PubChem CID 107150845) has the molecular formula C13H22N2O4S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide
PubChem CID107150845
Molecular FormulaC13H22N2O4S
Molecular Weight302.40 g/mol
Exact Mass302.13
IUPAC Name4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide
SMILESCOc1cc(S(=O)(=O)NCC(O)CC(C)C)ccc1N
InChIInChI=1S/C13H22N2O4S/c1-9(2)6-10(16)8-15-20(17,18)11-4-5-12(14)13(7-11)19-3/h4-5,7,9-10,15-16H,6,8,14H2,1-3H3
InChIKeyFPZAWDWCQHRDKQ-UHFFFAOYSA-N
XLogP0.96
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 ≤ 50.96
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

4-amino-N-(2-hydroxy-3-methoxypropyl)-3-methoxybenzenesulfonamide
CID 81438556
4-amino-3-methoxy-N-(2-methylsulfanylpropyl)benzenesulfonamide
CID 113466249
4-amino-3-methoxy-N-(4-methylpentan-2-yl)benzenesulfonamide
CID 81437934
4-amino-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 113431244
methyl 4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzoate
CID 103834428
4-amino-N-[3-(methanesulfonamido)propyl]-3-methoxybenzenesulfonamide
CID 106333246
4-amino-N-(2-ethylhexyl)-3-methoxybenzenesulfonamide
CID 107819726
N-(2-hydroxy-4-methylpentyl)-3-nitrobenzenesulfonamide
CID 104626172
4-[(2-hydroxy-4-methylpentyl)sulfamoyl]benzamide
CID 103834407
4-amino-N-(cyclopropylmethyl)-3-methoxybenzenesulfonamide
CID 81438601
2-amino-5-chloro-N-(2-hydroxy-4-methylpentyl)benzenesulfonamide
CID 107150851
4-amino-3-methoxy-N-(4-propan-2-yloxybutyl)benzenesulfonamide
CID 106006616

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide?
The IUPAC name of 4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide (CID 107150845) is 4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide.
What is the SMILES notation for 4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide?
The canonical SMILES for 4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide is COc1cc(S(=O)(=O)NCC(O)CC(C)C)ccc1N.
What is the InChIKey of 4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide?
The InChIKey is FPZAWDWCQHRDKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O4S/c1-9(2)6-10(16)8-15-20(17,18)11-4-5-12(14)13(7-11)19-3/h4-5,7,9-10,15-16H,6,8,14H2,1-3H3.
What are the key properties of 4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide?
4-amino-N-(2-hydroxy-4-methylpentyl)-3-methoxybenzenesulfonamide has a molecular weight of 302.40 g/mol, XLogP of 0.96, 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-4-methylpentyl)-3-methoxybenzenesulfonamide is sourced from PubChem (CID 107150845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).