5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline

C17H20FN3O2S — CID 10132549

IUPAC5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline
SMILESNc1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C17H20FN3O2S/c18-13-3-1-4-15(11-13)24(22,23)17-6-5-14(12-16(17)19)21-9-2-7-20-8-10-21/h1,3-6,11-12,20H,2,7-10,19H2
InChIKeyDXFJNQPSRPSTND-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.04
Rot. Bonds3

About 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline

5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline (PubChem CID 10132549) has the molecular formula C17H20FN3O2S and a molecular weight of 349.43 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline
PubChem CID10132549
Molecular FormulaC17H20FN3O2S
Molecular Weight349.43 g/mol
Exact Mass349.13
IUPAC Name5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline
SMILESNc1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C17H20FN3O2S/c18-13-3-1-4-15(11-13)24(22,23)17-6-5-14(12-16(17)19)21-9-2-7-20-8-10-21/h1,3-6,11-12,20H,2,7-10,19H2
InChIKeyDXFJNQPSRPSTND-UHFFFAOYSA-N
XLogP2.04
TPSA75.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline?
The IUPAC name of 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline (CID 10132549) is 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline is Nc1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline?
The InChIKey is DXFJNQPSRPSTND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20FN3O2S/c18-13-3-1-4-15(11-13)24(22,23)17-6-5-14(12-16(17)19)21-9-2-7-20-8-10-21/h1,3-6,11-12,20H,2,7-10,19H2.
What are the key properties of 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline?
5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline has a molecular weight of 349.43 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonylaniline is sourced from PubChem (CID 10132549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).