[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

C21H21FN2O3S2 — CID 24552291

IUPAC[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2ccccc12
InChIInChI=1S/C21H21FN2O3S2/c1-15-18-5-2-3-6-19(18)28-20(15)21(25)23-11-4-12-24(14-13-23)29(26,27)17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-14H2,1H3
InChIKeyXAYMDDOTXSULMX-UHFFFAOYSA-N
MW432.54 g/mol
LogP3.89
Rot. Bonds3

About [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone

[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (PubChem CID 24552291) has the molecular formula C21H21FN2O3S2 and a molecular weight of 432.54 g/mol. Its IUPAC name is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.

Molecular Properties

Compound Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
PubChem CID24552291
Molecular FormulaC21H21FN2O3S2
Molecular Weight432.54 g/mol
Exact Mass432.10
IUPAC Name[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
SMILESCc1c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2ccccc12
InChIInChI=1S/C21H21FN2O3S2/c1-15-18-5-2-3-6-19(18)28-20(15)21(25)23-11-4-12-24(14-13-23)29(26,27)17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-14H2,1H3
InChIKeyXAYMDDOTXSULMX-UHFFFAOYSA-N
XLogP3.89
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.54
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone 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

(3-methyl-1-benzothiophen-2-yl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78820246
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(2-hydroxyphenyl)methanone
CID 31667688
[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-(5-fluoro-3-methyl-1-benzothiophen-2-yl)methanone
CID 55996687
(3-methyl-1-benzothiophen-2-yl)-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 24613677
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 31793755
(3-chloro-1-benzothiophen-2-yl)-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 27828128
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-2,2-dimethylpropan-1-one
CID 51248346
2-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]benzoic acid
CID 113083273
[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]-(2-hydroxyphenyl)methanone
CID 8924804
cyclohexyl-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 31667720
(2-tert-butyl-4,5-dimethylthieno[2,3-d]pyrimidin-6-yl)-[4-(4-fluorophenyl)sulfonylpiperazin-1-yl]methanone
CID 24628478
2-chloro-1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]ethanone
CID 156906193

Frequently Asked Questions

What is the IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The IUPAC name of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone (CID 24552291) is [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone.
What is the SMILES notation for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The canonical SMILES for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is Cc1c(C(=O)N2CCCN(S(=O)(=O)c3ccc(F)cc3)CC2)sc2ccccc12.
What is the InChIKey of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
The InChIKey is XAYMDDOTXSULMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O3S2/c1-15-18-5-2-3-6-19(18)28-20(15)21(25)23-11-4-12-24(14-13-23)29(26,27)17-9-7-16(22)8-10-17/h2-3,5-10H,4,11-14H2,1H3.
What are the key properties of [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone?
[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone has a molecular weight of 432.54 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone is sourced from PubChem (CID 24552291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).