1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one

C22H27FN2O4S — CID 55447919

IUPAC1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
SMILESCC1CC1c1ccc(CCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C22H27FN2O4S/c1-16-15-20(16)21-9-5-18(29-21)6-10-22(26)24-11-2-12-25(14-13-24)30(27,28)19-7-3-17(23)4-8-19/h3-5,7-9,16,20H,2,6,10-15H2,1H3
InChIKeyVVADNCDWUWYRPM-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.40
Rot. Bonds6

About 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one

1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one (PubChem CID 55447919) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
PubChem CID55447919
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
SMILESCC1CC1c1ccc(CCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1
InChIInChI=1S/C22H27FN2O4S/c1-16-15-20(16)21-9-5-18(29-21)6-10-22(26)24-11-2-12-25(14-13-24)30(27,28)19-7-3-17(23)4-8-19/h3-5,7-9,16,20H,2,6,10-15H2,1H3
InChIKeyVVADNCDWUWYRPM-UHFFFAOYSA-N
XLogP3.40
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[4-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)piperazin-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 55445981
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
2-[3-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 167830743
1-[4-[(2S)-2-hydroxypropyl]piperazin-1-yl]-3-[5-[(1R,2S)-2-methylcyclopropyl]furan-2-yl]propan-1-one
CID 98761551
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
N-[[(3R)-1-[3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]propanoyl]piperidin-3-yl]methyl]methanesulfonamide
CID 100854495
3-[5-[(1R,2R)-2-methylcyclopropyl]furan-2-yl]-1-[4-(4-methylpiperazine-1-carbonyl)piperidin-1-yl]propan-1-one
CID 94120307
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
1-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one
CID 71942741
1-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-4-morpholin-4-ylbutane-1,4-dione
CID 18208683
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
1-cyclohexyl-3-[4-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-4-oxobutyl]urea
CID 16614919

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one?
The IUPAC name of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one (CID 55447919) is 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one is CC1CC1c1ccc(CCC(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)o1.
What is the InChIKey of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one?
The InChIKey is VVADNCDWUWYRPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-16-15-20(16)21-9-5-18(29-21)6-10-22(26)24-11-2-12-25(14-13-24)30(27,28)19-7-3-17(23)4-8-19/h3-5,7-9,16,20H,2,6,10-15H2,1H3.
What are the key properties of 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one?
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one has a molecular weight of 434.53 g/mol, XLogP of 3.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-3-[5-(2-methylcyclopropyl)furan-2-yl]propan-1-one is sourced from PubChem (CID 55447919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).