2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide

C14H23N3O3S — CID 79466711

IUPAC2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide
SMILESNc1cc(NCC2(O)CCCCCC2)ccc1S(N)(=O)=O
InChIInChI=1S/C14H23N3O3S/c15-12-9-11(5-6-13(12)21(16,19)20)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10,15H2,(H2,16,19,20)
InChIKeyVGIDCQZLPHQSNH-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.41
Rot. Bonds4

About 2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide

2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide (PubChem CID 79466711) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide
PubChem CID79466711
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide
SMILESNc1cc(NCC2(O)CCCCCC2)ccc1S(N)(=O)=O
InChIInChI=1S/C14H23N3O3S/c15-12-9-11(5-6-13(12)21(16,19)20)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10,15H2,(H2,16,19,20)
InChIKeyVGIDCQZLPHQSNH-UHFFFAOYSA-N
XLogP1.41
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 ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide (CID 79466711) is 2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide is Nc1cc(NCC2(O)CCCCCC2)ccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide?
The InChIKey is VGIDCQZLPHQSNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c15-12-9-11(5-6-13(12)21(16,19)20)17-10-14(18)7-3-1-2-4-8-14/h5-6,9,17-18H,1-4,7-8,10,15H2,(H2,16,19,20).
What are the key properties of 2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide?
2-amino-4-[(1-hydroxycycloheptyl)methylamino]benzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.41, 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-hydroxycycloheptyl)methylamino]benzenesulfonamide is sourced from PubChem (CID 79466711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).