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

C13H22N4O3S — CID 107213964

IUPAC2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
SMILESNc1cc(N2CCCN(CCO)CC2)ccc1S(N)(=O)=O
InChIInChI=1S/C13H22N4O3S/c14-12-10-11(2-3-13(12)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)
InChIKeyMTMHREYITSGONL-UHFFFAOYSA-N
MW314.41 g/mol
LogP-0.58
Rot. Bonds4

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

2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide (PubChem CID 107213964) has the molecular formula C13H22N4O3S and a molecular weight of 314.41 g/mol. Its IUPAC name is 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
PubChem CID107213964
Molecular FormulaC13H22N4O3S
Molecular Weight314.41 g/mol
Exact Mass314.14
IUPAC Name2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
SMILESNc1cc(N2CCCN(CCO)CC2)ccc1S(N)(=O)=O
InChIInChI=1S/C13H22N4O3S/c14-12-10-11(2-3-13(12)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)
InChIKeyMTMHREYITSGONL-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': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[4-(3-amino-4-methylsulfonylphenyl)piperazin-1-yl]ethanol
CID 53408978
2-[4-(3-amino-4-methylphenyl)-1,4-diazepan-1-yl]ethanol
CID 107213976
5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 107213924
2-amino-4-[4-(2-hydroxyethyl)piperazin-1-yl]benzoic acid
CID 104500037
2-amino-4-(4-ethylazepan-1-yl)benzenesulfonamide
CID 79466454
2-amino-4-piperazin-1-ylbenzenesulfonamide
CID 79466445
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenecarbothioamide
CID 107278204
2-amino-4-(4-methyl-3-oxopiperazin-1-yl)benzenesulfonamide
CID 79466909
4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]-N-methylbenzenesulfonamide
CID 63310106
1-(3-amino-4-sulfamoylphenyl)piperidine-4-carboxamide
CID 79466325
2-bromo-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzonitrile
CID 107276841
4-[4-(2-hydroxyethyl)piperazin-1-yl]benzenesulfonic acid
CID 22147110

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The IUPAC name of 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide (CID 107213964) is 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide.
What is the SMILES notation for 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The canonical SMILES for 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide is Nc1cc(N2CCCN(CCO)CC2)ccc1S(N)(=O)=O.
What is the InChIKey of 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
The InChIKey is MTMHREYITSGONL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4O3S/c14-12-10-11(2-3-13(12)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 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide?
2-amino-4-[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 2-amino-4-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide is sourced from PubChem (CID 107213964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).