3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide

C24H23NO3S — CID 100603915

IUPAC3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
SMILESCC1(C)COc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)cc2OC1
InChIInChI=1S/C24H23NO3S/c1-24(2)15-27-20-13-12-17(14-21(20)28-16-24)23(26)25-19-10-6-7-11-22(19)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3,(H,25,26)
InChIKeyURIGWLBLULVPRQ-UHFFFAOYSA-N
MW405.52 g/mol
LogP5.89
Rot. Bonds4

About 3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide

3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide (PubChem CID 100603915) has the molecular formula C24H23NO3S and a molecular weight of 405.52 g/mol. Its IUPAC name is 3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide.

Molecular Properties

Compound Name3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
PubChem CID100603915
Molecular FormulaC24H23NO3S
Molecular Weight405.52 g/mol
Exact Mass405.14
IUPAC Name3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
SMILESCC1(C)COc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)cc2OC1
InChIInChI=1S/C24H23NO3S/c1-24(2)15-27-20-13-12-17(14-21(20)28-16-24)23(26)25-19-10-6-7-11-22(19)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3,(H,25,26)
InChIKeyURIGWLBLULVPRQ-UHFFFAOYSA-N
XLogP5.89
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.52
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbonyl)amino]benzoic acid
CID 18989988
N-(1,3-dimethyl-2-oxo-6-phenylsulfanylbenzimidazol-5-yl)-1,3-benzodioxole-5-carboxamide
CID 35397571
3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carbohydrazide
CID 100604062
N-(4-fluorophenyl)-3,3-dimethyl-2,4-dihydro-1,5-benzodioxepine-7-carboxamide
CID 100603181
N-[2-(2-amino-2-oxoethyl)sulfanylphenyl]-1,3-benzodioxole-5-carboxamide
CID 46636704
N-(2-propan-2-ylphenyl)-1,3-benzodioxole-5-carboxamide
CID 669575
2-(2,3-dihydro-1,4-benzodioxine-6-carbonylamino)benzoic acid
CID 6490722
N-[2-(1-chloroethyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 114304788
4-(methylsulfonylmethyl)-N-(2-phenylsulfanylphenyl)benzamide
CID 51316561
N-(2-phenylsulfanylphenyl)-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2956478
1-(3,3-dimethyl-2,4-dihydro-1,5-benzodioxepin-7-yl)-2-(methylamino)ethanone
CID 117376239
N-(4-methyl-2-phenylsulfanylphenyl)benzamide
CID 164683157

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
The IUPAC name of 3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide (CID 100603915) is 3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide.
What is the SMILES notation for 3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
The canonical SMILES for 3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide is CC1(C)COc2ccc(C(=O)Nc3ccccc3Sc3ccccc3)cc2OC1.
What is the InChIKey of 3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
The InChIKey is URIGWLBLULVPRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO3S/c1-24(2)15-27-20-13-12-17(14-21(20)28-16-24)23(26)25-19-10-6-7-11-22(19)29-18-8-4-3-5-9-18/h3-14H,15-16H2,1-2H3,(H,25,26).
What are the key properties of 3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide?
3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide has a molecular weight of 405.52 g/mol, XLogP of 5.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-N-(2-phenylsulfanylphenyl)-2,4-dihydro-1,5-benzodioxepine-7-carboxamide is sourced from PubChem (CID 100603915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).