2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol

C13H20FN3O3S — CID 107212399

IUPAC2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESNc1ccc(F)c(S(=O)(=O)N2CCCN(CCO)CC2)c1
InChIInChI=1S/C13H20FN3O3S/c14-12-3-2-11(15)10-13(12)21(19,20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9,15H2
InChIKeyXDOAXALLVJJJCU-UHFFFAOYSA-N
MW317.39 g/mol
LogP0.10
Rot. Bonds4

About 2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol

2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (PubChem CID 107212399) has the molecular formula C13H20FN3O3S and a molecular weight of 317.39 g/mol. Its IUPAC name is 2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
PubChem CID107212399
Molecular FormulaC13H20FN3O3S
Molecular Weight317.39 g/mol
Exact Mass317.12
IUPAC Name2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
SMILESNc1ccc(F)c(S(=O)(=O)N2CCCN(CCO)CC2)c1
InChIInChI=1S/C13H20FN3O3S/c14-12-3-2-11(15)10-13(12)21(19,20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9,15H2
InChIKeyXDOAXALLVJJJCU-UHFFFAOYSA-N
XLogP0.10
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 50.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2,5-difluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43392116
2-[4-(4-amino-2-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501290
2-[4-(2,5-difluoro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 84591436
2-[4-(3-chloro-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310054
2-[4-(3-chloro-4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63310097
2-[4-(3-amino-4-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501311
2-[4-(2-chloro-4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309886
2-[4-(4-bromo-2-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol
CID 63309889
5-amino-2-[4-(2-hydroxyethyl)-1,4-diazepan-1-yl]benzenesulfonamide
CID 107213924
2-[4-(3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43428221
2-[4-[3-(aminomethyl)-4-fluorophenyl]sulfonylpiperazin-1-yl]ethanol
CID 63288121
ethyl 2-[4-(2,5-difluorophenyl)sulfonyl-1,4-diazepan-1-yl]acetate
CID 52788016

Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The IUPAC name of 2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol (CID 107212399) is 2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol.
What is the SMILES notation for 2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The canonical SMILES for 2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is Nc1ccc(F)c(S(=O)(=O)N2CCCN(CCO)CC2)c1.
What is the InChIKey of 2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
The InChIKey is XDOAXALLVJJJCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20FN3O3S/c14-12-3-2-11(15)10-13(12)21(19,20)17-5-1-4-16(6-7-17)8-9-18/h2-3,10,18H,1,4-9,15H2.
What are the key properties of 2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol?
2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol has a molecular weight of 317.39 g/mol, XLogP of 0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-amino-2-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanol is sourced from PubChem (CID 107212399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).