2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide

C19H24FN3O4S — CID 78819072

IUPAC2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ccco1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H24FN3O4S/c1-21(14-17-4-2-13-27-17)19(24)15-22-9-3-10-23(12-11-22)28(25,26)18-7-5-16(20)6-8-18/h2,4-8,13H,3,9-12,14-15H2,1H3
InChIKeyFKLIRXWCONPEPW-UHFFFAOYSA-N
MW409.48 g/mol
LogP1.77
Rot. Bonds6

About 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide

2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide (PubChem CID 78819072) has the molecular formula C19H24FN3O4S and a molecular weight of 409.48 g/mol. Its IUPAC name is 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide.

Molecular Properties

Compound Name2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
PubChem CID78819072
Molecular FormulaC19H24FN3O4S
Molecular Weight409.48 g/mol
Exact Mass409.15
IUPAC Name2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
SMILESCN(Cc1ccco1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1
InChIInChI=1S/C19H24FN3O4S/c1-21(14-17-4-2-13-27-17)19(24)15-22-9-3-10-23(12-11-22)28(25,26)18-7-5-16(20)6-8-18/h2,4-8,13H,3,9-12,14-15H2,1H3
InChIKeyFKLIRXWCONPEPW-UHFFFAOYSA-N
XLogP1.77
TPSA74.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.48
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-N-methyl-2-(4-morpholin-4-ylsulfonylpiperazin-1-yl)acetamide
CID 47023476
N-methyl-N-[(4-methylphenyl)methyl]-2-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]acetamide
CID 27125640
2-(1,4-diazepan-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 43162522
2-[4-(benzenesulfonyl)piperazin-1-yl]-N-methyl-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 8692545
2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-N,N-di(propan-2-yl)acetamide
CID 8747656
2-(4-benzylpiperazin-1-yl)-N-(furan-2-ylmethyl)-N-methylacetamide
CID 78787266
1-(furan-2-ylmethyl)-4-(4-methylphenyl)sulfonyl-1,4-diazepane
CID 3743915
N-benzyl-2-[4-(4-cyanophenyl)sulfonylpiperazin-1-yl]-N-(furan-2-ylmethyl)acetamide
CID 25482636
3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-(furan-2-ylmethyl)-N-methylbenzamide
CID 27739609
N-(furan-2-ylmethyl)-2-(3-hydroxypiperidin-1-yl)-N-methylacetamide
CID 60642561
2-[(3R)-3-aminopiperidin-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide
CID 102984585
N-(2-cyanoethyl)-N-(furan-2-ylmethyl)-2-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]acetamide
CID 166434939

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide?
The IUPAC name of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide (CID 78819072) is 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide.
What is the SMILES notation for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide?
The canonical SMILES for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide is CN(Cc1ccco1)C(=O)CN1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1.
What is the InChIKey of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide?
The InChIKey is FKLIRXWCONPEPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN3O4S/c1-21(14-17-4-2-13-27-17)19(24)15-22-9-3-10-23(12-11-22)28(25,26)18-7-5-16(20)6-8-18/h2,4-8,13H,3,9-12,14-15H2,1H3.
What are the key properties of 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide?
2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide has a molecular weight of 409.48 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-N-(furan-2-ylmethyl)-N-methylacetamide is sourced from PubChem (CID 78819072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).