N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

C18H18ClNO3S — CID 46788775

IUPACN-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO3S/c1-11-3-4-13(19)9-15(11)20-18(21)12(2)24-14-5-6-16-17(10-14)23-8-7-22-16/h3-6,9-10,12H,7-8H2,1-2H3,(H,20,21)
InChIKeyFYGKPEHNCJTJDP-UHFFFAOYSA-N
MW363.87 g/mol
LogP4.54
Rot. Bonds4

About N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide (PubChem CID 46788775) has the molecular formula C18H18ClNO3S and a molecular weight of 363.87 g/mol. Its IUPAC name is N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide.

Molecular Properties

Compound NameN-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
PubChem CID46788775
Molecular FormulaC18H18ClNO3S
Molecular Weight363.87 g/mol
Exact Mass363.07
IUPAC NameN-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
SMILESCc1ccc(Cl)cc1NC(=O)C(C)Sc1ccc2c(c1)OCCO2
InChIInChI=1S/C18H18ClNO3S/c1-11-3-4-13(19)9-15(11)20-18(21)12(2)24-14-5-6-16-17(10-14)23-8-7-22-16/h3-6,9-10,12H,7-8H2,1-2H3,(H,20,21)
InChIKeyFYGKPEHNCJTJDP-UHFFFAOYSA-N
XLogP4.54
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 ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(2,4-dichlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976511
(2R)-N-(5-chloro-2-methylphenyl)-2-(4-chlorophenyl)sulfanylpropanamide
CID 881396
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652636
N-(5-chloro-2-methylphenyl)-2-(4-methylphenyl)sulfanylpropanamide
CID 134008118
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 51235796
N-(2,5-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 51235805
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988625
(2S)-N-(2-chloro-3-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988629
(2R)-1-(3-chlorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propan-1-one
CID 2496961
N-(5-chloro-2-methylphenyl)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopropane-1-carboxamide
CID 113198728
(2R)-2-(4-chlorophenyl)sulfanyl-N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]propanamide
CID 27840316

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The IUPAC name of N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide (CID 46788775) is N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide.
What is the SMILES notation for N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The canonical SMILES for N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide is Cc1ccc(Cl)cc1NC(=O)C(C)Sc1ccc2c(c1)OCCO2.
What is the InChIKey of N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The InChIKey is FYGKPEHNCJTJDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClNO3S/c1-11-3-4-13(19)9-15(11)20-18(21)12(2)24-14-5-6-16-17(10-14)23-8-7-22-16/h3-6,9-10,12H,7-8H2,1-2H3,(H,20,21).
What are the key properties of N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide has a molecular weight of 363.87 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide is sourced from PubChem (CID 46788775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).