4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide

C22H23F4N3O5S — CID 3461630

IUPAC4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CN2CCCN(C(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)CC2)cc1
InChIInChI=1S/C22H23F4N3O5S/c1-35(31,32)17-6-3-15(4-7-17)14-28-9-2-10-29(12-11-28)20(30)27-16-5-8-19-18(13-16)21(23,24)34-22(25,26)33-19/h3-8,13H,2,9-12,14H2,1H3,(H,27,30)
InChIKeyLYMISLYBIWFMID-UHFFFAOYSA-N
MW517.50 g/mol
LogP3.84
Rot. Bonds4

About 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide

4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide (PubChem CID 3461630) has the molecular formula C22H23F4N3O5S and a molecular weight of 517.50 g/mol. Its IUPAC name is 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide.

Molecular Properties

Compound Name4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide
PubChem CID3461630
Molecular FormulaC22H23F4N3O5S
Molecular Weight517.50 g/mol
Exact Mass517.13
IUPAC Name4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide
SMILESCS(=O)(=O)c1ccc(CN2CCCN(C(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)CC2)cc1
InChIInChI=1S/C22H23F4N3O5S/c1-35(31,32)17-6-3-15(4-7-17)14-28-9-2-10-29(12-11-28)20(30)27-16-5-8-19-18(13-16)21(23,24)34-22(25,26)33-19/h3-8,13H,2,9-12,14H2,1H3,(H,27,30)
InChIKeyLYMISLYBIWFMID-UHFFFAOYSA-N
XLogP3.84
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide with MolForge

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Related Compounds

4-(oxolane-2-carbonyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)piperazine-1-carboxamide
CID 4983411
4-[(4-chlorophenyl)methyl]-N-(4-sulfamoylphenyl)-1,4-diazepane-1-carboxamide
CID 24650997
(6R)-6-(hydroxymethyl)-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-oxazepane-4-carboxamide
CID 97280869
N-(2,2-difluoro-1,3-benzodioxol-5-yl)-4-propanoyl-1,4-diazepane-1-carboxamide
CID 166188024
4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-N-imidazo[1,2-a]pyridin-7-ylpiperazine-1-carboxamide
CID 46234626
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4-fluorophenyl)methyl]piperazine-1-carboxamide
CID 17087387
4-[(4-chlorophenyl)methyl]-N-(2,3-dihydro-1,4-benzodioxin-6-yl)piperazine-1-carboxamide
CID 17087357
N-(2,3-dihydro-1H-inden-5-yl)-4-[(4-methylphenyl)methyl]piperazine-1-carboxamide
CID 17249562
4-(1,3-benzodioxol-5-ylmethyl)-N-(3,4-dichlorophenyl)piperazine-1-carboxamide
CID 1343320
4-[(4-tert-butylphenyl)methyl]-N-(3-methylphenyl)-1,4-diazepane-1-carboxamide
CID 23818837
cyclopropyl-[4-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 134702101
N-naphthalen-2-yl-4-(pyridin-4-ylmethyl)-1,4-diazepane-1-carboxamide
CID 3339911

Frequently Asked Questions

What is the IUPAC name of 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide?
The IUPAC name of 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide (CID 3461630) is 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide.
What is the SMILES notation for 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide?
The canonical SMILES for 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide is CS(=O)(=O)c1ccc(CN2CCCN(C(=O)Nc3ccc4c(c3)C(F)(F)OC(F)(F)O4)CC2)cc1.
What is the InChIKey of 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide?
The InChIKey is LYMISLYBIWFMID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F4N3O5S/c1-35(31,32)17-6-3-15(4-7-17)14-28-9-2-10-29(12-11-28)20(30)27-16-5-8-19-18(13-16)21(23,24)34-22(25,26)33-19/h3-8,13H,2,9-12,14H2,1H3,(H,27,30).
What are the key properties of 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide?
4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide has a molecular weight of 517.50 g/mol, XLogP of 3.84, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-methylsulfonylphenyl)methyl]-N-(2,2,4,4-tetrafluoro-1,3-benzodioxin-6-yl)-1,4-diazepane-1-carboxamide is sourced from PubChem (CID 3461630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).