1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione

C22H23FN2O4S — CID 51126027

IUPAC1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H23FN2O4S/c23-19-7-9-20(10-8-19)30(28,29)25-12-2-11-24(13-14-25)22(27)21(26)18-6-5-16-3-1-4-17(16)15-18/h5-10,15H,1-4,11-14H2
InChIKeyLBEVRROOVHZGOJ-UHFFFAOYSA-N
MW430.50 g/mol
LogP2.42
Rot. Bonds4

About 1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione

1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione (PubChem CID 51126027) has the molecular formula C22H23FN2O4S and a molecular weight of 430.50 g/mol. Its IUPAC name is 1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione.

Molecular Properties

Compound Name1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione
PubChem CID51126027
Molecular FormulaC22H23FN2O4S
Molecular Weight430.50 g/mol
Exact Mass430.14
IUPAC Name1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione
SMILESO=C(C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc2c(c1)CCC2
InChIInChI=1S/C22H23FN2O4S/c23-19-7-9-20(10-8-19)30(28,29)25-12-2-11-24(13-14-25)22(27)21(26)18-6-5-16-3-1-4-17(16)15-18/h5-10,15H,1-4,11-14H2
InChIKeyLBEVRROOVHZGOJ-UHFFFAOYSA-N
XLogP2.42
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.50
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-fluorophenyl)-[4-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonyl)piperazin-1-yl]methanone
CID 8698232
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 31794183
(E)-1-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-3-(4-fluorophenyl)prop-2-en-1-one
CID 8641378
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone
CID 9368898
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
ethyl 4-(2,3-dihydro-1H-inden-5-ylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799238
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 110805388
[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-(4-methylphenyl)methanone
CID 8641181
[4-(aminomethyl)phenyl]-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone;hydrochloride
CID 119274730

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione?
The IUPAC name of 1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione (CID 51126027) is 1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione.
What is the SMILES notation for 1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione?
The canonical SMILES for 1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione is O=C(C(=O)N1CCCN(S(=O)(=O)c2ccc(F)cc2)CC1)c1ccc2c(c1)CCC2.
What is the InChIKey of 1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione?
The InChIKey is LBEVRROOVHZGOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23FN2O4S/c23-19-7-9-20(10-8-19)30(28,29)25-12-2-11-24(13-14-25)22(27)21(26)18-6-5-16-3-1-4-17(16)15-18/h5-10,15H,1-4,11-14H2.
What are the key properties of 1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione?
1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione has a molecular weight of 430.50 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dihydro-1H-inden-5-yl)-2-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethane-1,2-dione is sourced from PubChem (CID 51126027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).