5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline

C18H22FN3O2S — CID 6918629

IUPAC5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline
SMILESCNc1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H22FN3O2S/c1-20-17-13-15(22-10-3-8-21-9-11-22)6-7-18(17)25(23,24)16-5-2-4-14(19)12-16/h2,4-7,12-13,20-21H,3,8-11H2,1H3
InChIKeyQIWUTULEOBBBBU-UHFFFAOYSA-N
MW363.46 g/mol
LogP2.50
Rot. Bonds4

About 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline

5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline (PubChem CID 6918629) has the molecular formula C18H22FN3O2S and a molecular weight of 363.46 g/mol. Its IUPAC name is 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline.

Molecular Properties

Compound Name5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline
PubChem CID6918629
Molecular FormulaC18H22FN3O2S
Molecular Weight363.46 g/mol
Exact Mass363.14
IUPAC Name5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline
SMILESCNc1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cccc(F)c1
InChIInChI=1S/C18H22FN3O2S/c1-20-17-13-15(22-10-3-8-21-9-11-22)6-7-18(17)25(23,24)16-5-2-4-14(19)12-16/h2,4-7,12-13,20-21H,3,8-11H2,1H3
InChIKeyQIWUTULEOBBBBU-UHFFFAOYSA-N
XLogP2.50
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline?
The IUPAC name of 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline (CID 6918629) is 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline.
What is the SMILES notation for 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline?
The canonical SMILES for 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline is CNc1cc(N2CCCNCC2)ccc1S(=O)(=O)c1cccc(F)c1.
What is the InChIKey of 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline?
The InChIKey is QIWUTULEOBBBBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O2S/c1-20-17-13-15(22-10-3-8-21-9-11-22)6-7-18(17)25(23,24)16-5-2-4-14(19)12-16/h2,4-7,12-13,20-21H,3,8-11H2,1H3.
What are the key properties of 5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline?
5-(1,4-diazepan-1-yl)-2-(3-fluorophenyl)sulfonyl-N-methylaniline has a molecular weight of 363.46 g/mol, XLogP of 2.50, 4 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)sulfonyl-N-methylaniline is sourced from PubChem (CID 6918629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).