2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide

C14H23N3O3S — CID 103965374

IUPAC2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide
SMILESNc1c(NCC2(CO)CCCCC2)cccc1S(N)(=O)=O
InChIInChI=1S/C14H23N3O3S/c15-13-11(5-4-6-12(13)21(16,19)20)17-9-14(10-18)7-2-1-3-8-14/h4-6,17-18H,1-3,7-10,15H2,(H2,16,19,20)
InChIKeyBQPBQWIMVYPNIN-UHFFFAOYSA-N
MW313.42 g/mol
LogP1.27
Rot. Bonds5

About 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide

2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide (PubChem CID 103965374) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide
PubChem CID103965374
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide
SMILESNc1c(NCC2(CO)CCCCC2)cccc1S(N)(=O)=O
InChIInChI=1S/C14H23N3O3S/c15-13-11(5-4-6-12(13)21(16,19)20)17-9-14(10-18)7-2-1-3-8-14/h4-6,17-18H,1-3,7-10,15H2,(H2,16,19,20)
InChIKeyBQPBQWIMVYPNIN-UHFFFAOYSA-N
XLogP1.27
TPSA118.44 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
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'}

Analyze 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]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

Related Compounds

2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzenesulfonamide
CID 115992904
2-amino-3-[(1-methylcyclopentyl)methylamino]benzenesulfonamide
CID 112674911
2-amino-3-[[1-(hydroxymethyl)cyclopropyl]methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116582
2-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]benzonitrile
CID 113444816
2-[[1-(aminomethyl)cyclohexyl]methylamino]benzenesulfonamide
CID 103970388
5-amino-3-[[1-(hydroxymethyl)cyclopentyl]methylamino]-2-methylbenzenesulfonamide
CID 115358015
[1-[(2-amino-3-fluoroanilino)methyl]cyclopropyl]methanol
CID 115454133
1-[(2-sulfamoylanilino)methyl]cyclohexane-1-carboxylic acid
CID 115436037
2-bromo-6-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzonitrile
CID 114881316
2-amino-3-(cyclopentylmethylamino)benzenesulfonamide
CID 112674678
2-amino-3-[(1-hydroxycyclopentyl)methylamino]-N,N-dimethylbenzenesulfonamide
CID 107116415
ethyl 2-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzoate
CID 81400597

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide?
The IUPAC name of 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide (CID 103965374) is 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide.
What is the SMILES notation for 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide?
The canonical SMILES for 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide is Nc1c(NCC2(CO)CCCCC2)cccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide?
The InChIKey is BQPBQWIMVYPNIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c15-13-11(5-4-6-12(13)21(16,19)20)17-9-14(10-18)7-2-1-3-8-14/h4-6,17-18H,1-3,7-10,15H2,(H2,16,19,20).
What are the key properties of 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide?
2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide has a molecular weight of 313.42 g/mol, XLogP of 1.27, 5 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[1-(hydroxymethyl)cyclohexyl]methylamino]benzenesulfonamide is sourced from PubChem (CID 103965374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).