5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide

C13H22N4O3S — CID 107213924

IUPAC5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
SMILESNc1ccc(N2CCCN(CCO)CC2)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H22N4O3S/c14-11-2-3-12(13(10-11)21(15,19)20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9,14H2,(H2,15,19,20)
InChIKeyFLBNMMTZLFLMMJ-UHFFFAOYSA-N
MW314.41 g/mol
LogP-0.58
Rot. Bonds4

About 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide

5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide (PubChem CID 107213924) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
PubChem CID107213924
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
SMILESNc1ccc(N2CCCN(CCO)CC2)c(S(N)(=O)=O)c1
InChIInChI=1S/C13H22N4O3S/c14-11-2-3-12(13(10-11)21(15,19)20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9,14H2,(H2,15,19,20)
InChIKeyFLBNMMTZLFLMMJ-UHFFFAOYSA-N
XLogP-0.58
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]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-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 107213964
2-[4-[4-amino-2-(trifluoromethyl)phenyl]-1,4-diazepan-1-yl]ethanol
CID 107213915
2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 107212399
4-(4-propylpiperazin-1-yl)-3-sulfamoylbenzoic acid
CID 21430463
2-[4-(3-amino-2-nitrophenyl)-1,4-diazepan-1-yl]ethanol
CID 107226740
2-amino-4-fluoro-5-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzoic acid
CID 107225241
2-[4-(2-ethylsulfonylphenyl)piperazin-1-yl]ethanol
CID 61150559
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
5-amino-2-(3-methoxypiperidin-1-yl)benzenesulfonamide
CID 102955753
2-[4-[2-(1-aminoethyl)-4-fluorophenyl]-1,4-diazepan-1-yl]ethanol
CID 107223420
3-fluoro-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107223116
5-amino-N,N-diethyl-2-pyrrolidin-1-ylbenzenesulfonamide
CID 28795814

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The IUPAC name of 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide (CID 107213924) is 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide.
What is the SMILES notation for 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The canonical SMILES for 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide is Nc1ccc(N2CCCN(CCO)CC2)c(S(N)(=O)=O)c1.
What is the InChIKey of 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The InChIKey is FLBNMMTZLFLMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c14-11-2-3-12(13(10-11)21(15,19)20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9,14H2,(H2,15,19,20).
What are the key properties of 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide has a molecular weight of 314.41 g/mol, XLogP of -0.58, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide is sourced from PubChem (CID 107213924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).