2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide

C14H23N3O3S — CID 79466710

IUPAC2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide
SMILESCC1CCCC(O)(CNc2ccc(S(N)(=O)=O)c(N)c2)C1
InChIInChI=1S/C14H23N3O3S/c1-10-3-2-6-14(18,8-10)9-17-11-4-5-13(12(15)7-11)21(16,19)20/h4-5,7,10,17-18H,2-3,6,8-9,15H2,1H3,(H2,16,19,20)
InChIKeyUZVXSJABUMNTIM-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.27
Rot. Bonds4

About 2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide

2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide (PubChem CID 79466710) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide
PubChem CID79466710
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide
SMILESCC1CCCC(O)(CNc2ccc(S(N)(=O)=O)c(N)c2)C1
InChIInChI=1S/C14H23N3O3S/c1-10-3-2-6-14(18,8-10)9-17-11-4-5-13(12(15)7-11)21(16,19)20/h4-5,7,10,17-18H,2-3,6,8-9,15H2,1H3,(H2,16,19,20)
InChIKeyUZVXSJABUMNTIM-UHFFFAOYSA-N
XLogP1.27
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 51.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide (CID 79466710) is 2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide is CC1CCCC(O)(CNc2ccc(S(N)(=O)=O)c(N)c2)C1.
What is the InChIKey of 2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide?
The InChIKey is UZVXSJABUMNTIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-10-3-2-6-14(18,8-10)9-17-11-4-5-13(12(15)7-11)21(16,19)20/h4-5,7,10,17-18H,2-3,6,8-9,15H2,1H3,(H2,16,19,20).
What are the key properties of 2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide?
2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.27, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-[(1-hydroxy-3-methylcyclohexyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 79466710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).