(2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide

C19H20ClNO4S — CID 7652636

IUPAC(2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20ClNO4S/c1-12(19(22)21-15-10-13(20)4-6-16(15)23-2)26-14-5-7-17-18(11-14)25-9-3-8-24-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyLLNFESWFXLHMGL-LBPRGKRZSA-N
MW393.89 g/mol
LogP4.63
Rot. Bonds5

About (2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide

(2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide (PubChem CID 7652636) has the molecular formula C19H20ClNO4S and a molecular weight of 393.89 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
PubChem CID7652636
Molecular FormulaC19H20ClNO4S
Molecular Weight393.89 g/mol
Exact Mass393.08
IUPAC Name(2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
SMILESCOc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc2c(c1)OCCCO2
InChIInChI=1S/C19H20ClNO4S/c1-12(19(22)21-15-10-13(20)4-6-16(15)23-2)26-14-5-7-17-18(11-14)25-9-3-8-24-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,22)/t12-/m0/s1
InChIKeyLLNFESWFXLHMGL-LBPRGKRZSA-N
XLogP4.63
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.89
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2,4-dichlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976511
N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 46788775
N-(2,5-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 51235805
(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
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)-N-(2,4-dimethylphenyl)propanamide
CID 51235796
(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(2,6-dichlorophenyl)sulfanylpropanamide
CID 7466943
(2S)-N-(2-cyanophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976632
N-[4-[1-(5-chloro-2-methoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]-2,6-dimethoxybenzamide
CID 23100138
4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide
CID 40898210

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide (CID 7652636) is (2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide is COc1ccc(Cl)cc1NC(=O)[C@H](C)Sc1ccc2c(c1)OCCCO2.
What is the InChIKey of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The InChIKey is LLNFESWFXLHMGL-LBPRGKRZSA-N. The full InChI is InChI=1S/C19H20ClNO4S/c1-12(19(22)21-15-10-13(20)4-6-16(15)23-2)26-14-5-7-17-18(11-14)25-9-3-8-24-17/h4-7,10-12H,3,8-9H2,1-2H3,(H,21,22)/t12-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide has a molecular weight of 393.89 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide is sourced from PubChem (CID 7652636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).