6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

C17H14ClF2NO3S — CID 27665951

IUPAC6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccc(SC(F)F)cc1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H14ClF2NO3S/c18-13-8-10(9-14-15(13)24-7-1-6-23-14)16(22)21-11-2-4-12(5-3-11)25-17(19)20/h2-5,8-9,17H,1,6-7H2,(H,21,22)
InChIKeyZCKOLKZDMHNSIV-UHFFFAOYSA-N
MW385.82 g/mol
LogP5.07
Rot. Bonds4

About 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide

6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (PubChem CID 27665951) has the molecular formula C17H14ClF2NO3S and a molecular weight of 385.82 g/mol. Its IUPAC name is 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.

Molecular Properties

Compound Name6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
PubChem CID27665951
Molecular FormulaC17H14ClF2NO3S
Molecular Weight385.82 g/mol
Exact Mass385.04
IUPAC Name6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
SMILESO=C(Nc1ccc(SC(F)F)cc1)c1cc(Cl)c2c(c1)OCCCO2
InChIInChI=1S/C17H14ClF2NO3S/c18-13-8-10(9-14-15(13)24-7-1-6-23-14)16(22)21-11-2-4-12(5-3-11)25-17(19)20/h2-5,8-9,17H,1,6-7H2,(H,21,22)
InChIKeyZCKOLKZDMHNSIV-UHFFFAOYSA-N
XLogP5.07
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.82
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide 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

6-chloro-N-(4-methylsulfanylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 27365355
6-chloro-N-[4-(trifluoromethyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668576
6-chloro-N-(3-chloro-4-methylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 7668061
6-chloro-N-[4-(diethylcarbamoyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 9193042
6-chloro-N-[4-(pyridin-3-ylmethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 36542695
6-chloro-N-(2,6-difluorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 78811827
N-[4-(difluoromethylsulfanyl)phenyl]-1,3-benzodioxole-5-carboxamide
CID 26499454
6-chloro-N-(2-chlorophenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 29195478
6-chloro-N-[[4-(2-methylpropanoylamino)phenyl]methyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55509458
6-chloro-N-(2-piperidin-1-ylphenyl)-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide
CID 55387685
[(2R)-1-(4-acetamidophenyl)-1-oxopropan-2-yl] 6-chloro-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxylate
CID 8655678
5-chloro-N-propan-2-yl-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 27648173

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The IUPAC name of 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide (CID 27665951) is 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide.
What is the SMILES notation for 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The canonical SMILES for 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is O=C(Nc1ccc(SC(F)F)cc1)c1cc(Cl)c2c(c1)OCCCO2.
What is the InChIKey of 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
The InChIKey is ZCKOLKZDMHNSIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClF2NO3S/c18-13-8-10(9-14-15(13)24-7-1-6-23-14)16(22)21-11-2-4-12(5-3-11)25-17(19)20/h2-5,8-9,17H,1,6-7H2,(H,21,22).
What are the key properties of 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide?
6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide has a molecular weight of 385.82 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[4-(difluoromethylsulfanyl)phenyl]-3,4-dihydro-2H-1,5-benzodioxepine-8-carboxamide is sourced from PubChem (CID 27665951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).