1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one

C21H25FN2O4S2 — CID 55825746

IUPAC1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O4S2/c1-16(29-19-8-6-18(28-2)7-9-19)21(25)23-12-3-13-24(15-14-23)30(26,27)20-10-4-17(22)5-11-20/h4-11,16H,3,12-15H2,1-2H3
InChIKeyURWCPXJEJPZFOX-UHFFFAOYSA-N
MW452.57 g/mol
LogP3.24
Rot. Bonds6

About 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one (PubChem CID 55825746) has the molecular formula C21H25FN2O4S2 and a molecular weight of 452.57 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
PubChem CID55825746
Molecular FormulaC21H25FN2O4S2
Molecular Weight452.57 g/mol
Exact Mass452.12
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
SMILESCOc1ccc(SC(C)C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1
InChIInChI=1S/C21H25FN2O4S2/c1-16(29-19-8-6-18(28-2)7-9-19)21(25)23-12-3-13-24(15-14-23)30(26,27)20-10-4-17(22)5-11-20/h4-11,16H,3,12-15H2,1-2H3
InChIKeyURWCPXJEJPZFOX-UHFFFAOYSA-N
XLogP3.24
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.57
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one with MolForge

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Related Compounds

(2R)-2-(4-fluorophenoxy)-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 8933880
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(4-propan-2-ylsulfanylphenyl)methanone
CID 55825618
(2R)-2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one;hydrochloride
CID 119274736
(2R)-2-amino-1-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 119265572
1-[4-(2-fluorobenzoyl)-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one
CID 78898732
2-amino-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-methylpentan-1-one
CID 119696007
[1-(4-fluorophenyl)cyclopropyl]-[4-(4-methoxyphenyl)sulfonylpiperazin-1-yl]methanone
CID 30783883
(2S)-2-(4-fluorophenyl)sulfanyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7284377
N-(4-fluorophenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carboxamide
CID 6468041
(2S)-2-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-1-pyrrolidin-1-ylpropan-1-one
CID 8512523
(2S)-2-(4-methoxyphenyl)sulfanyl-1-morpholin-4-ylpropan-1-one
CID 28632965
2-(4-methylphenyl)sulfanyl-1-(4-piperidin-1-ylsulfonyl-1,4-diazepan-1-yl)propan-1-one
CID 131929591

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one (CID 55825746) is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one is COc1ccc(SC(C)C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)cc1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one?
The InChIKey is URWCPXJEJPZFOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25FN2O4S2/c1-16(29-19-8-6-18(28-2)7-9-19)21(25)23-12-3-13-24(15-14-23)30(26,27)20-10-4-17(22)5-11-20/h4-11,16H,3,12-15H2,1-2H3.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one?
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one has a molecular weight of 452.57 g/mol, XLogP of 3.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2-(4-methoxyphenyl)sulfanylpropan-1-one is sourced from PubChem (CID 55825746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).