N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide

C18H18ClNO3S — CID 18124214

IUPACN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1
InChIInChI=1S/C18H18ClNO3S/c1-24-11-12-3-5-13(6-4-12)18(21)20-15-10-17-16(9-14(15)19)22-7-2-8-23-17/h3-6,9-10H,2,7-8,11H2,1H3,(H,20,21)
InChIKeyLSJZOUHJTAXMBA-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.62
Rot. Bonds4

About N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide (PubChem CID 18124214) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide.

Molecular Properties

Compound NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
PubChem CID18124214
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC NameN-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide
SMILESCSCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1
InChIInChI=1S/C18H18ClNO3S/c1-24-11-12-3-5-13(6-4-12)18(21)20-15-10-17-16(9-14(15)19)22-7-2-8-23-17/h3-6,9-10H,2,7-8,11H2,1H3,(H,20,21)
InChIKeyLSJZOUHJTAXMBA-UHFFFAOYSA-N
XLogP4.62
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.87
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-iodobenzamide
CID 34271644
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 18124216
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(methylsulfanylmethyl)benzamide
CID 18108018
4-[butyl(methyl)amino]-N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)benzamide
CID 52822791
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]benzamide
CID 36666249
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-methylsulfinylbenzamide
CID 51278846
N-(6-chloro-1,3-benzodioxol-5-yl)-4-iodobenzamide
CID 39728188
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-methylbut-2-enamide
CID 30797868
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-4-phenylmethoxybenzamide
CID 46443447
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-3-(diethylsulfamoyl)-4-fluorobenzamide
CID 34272039
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-3,4-difluorobenzamide
CID 39820893
N-(4-chloro-2-fluorophenyl)-4-(methylsulfanylmethyl)benzamide
CID 7774576

Frequently Asked Questions

What is the IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide?
The IUPAC name of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide (CID 18124214) is N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide.
What is the SMILES notation for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide?
The canonical SMILES for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide is CSCc1ccc(C(=O)Nc2cc3c(cc2Cl)OCCCO3)cc1.
What is the InChIKey of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide?
The InChIKey is LSJZOUHJTAXMBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-24-11-12-3-5-13(6-4-12)18(21)20-15-10-17-16(9-14(15)19)22-7-2-8-23-17/h3-6,9-10H,2,7-8,11H2,1H3,(H,20,21).
What are the key properties of N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide?
N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide has a molecular weight of 363.87 g/mol, XLogP of 4.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-4-(methylsulfanylmethyl)benzamide is sourced from PubChem (CID 18124214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).