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

C18H17ClFNO3S — CID 8988625

IUPAC(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFNO3S/c1-11(18(22)21-12-3-5-15(20)14(19)9-12)25-13-4-6-16-17(10-13)24-8-2-7-23-16/h3-6,9-11H,2,7-8H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyYTLPVCUOUTWUOK-NSHDSACASA-N
MW381.86 g/mol
LogP4.76
Rot. Bonds4

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

(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide (PubChem CID 8988625) has the molecular formula C18H17ClFNO3S and a molecular weight of 381.86 g/mol. Its IUPAC name is (2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
PubChem CID8988625
Molecular FormulaC18H17ClFNO3S
Molecular Weight381.86 g/mol
Exact Mass381.06
IUPAC Name(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
SMILESC[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(F)c(Cl)c1
InChIInChI=1S/C18H17ClFNO3S/c1-11(18(22)21-12-3-5-15(20)14(19)9-12)25-13-4-6-16-17(10-13)24-8-2-7-23-16/h3-6,9-11H,2,7-8H2,1H3,(H,21,22)/t11-/m0/s1
InChIKeyYTLPVCUOUTWUOK-NSHDSACASA-N
XLogP4.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.86
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
(2S)-N-(2,4-dichlorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976511
N-(2,5-difluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 51235805
(2S)-N-(3-chloro-4-fluorophenyl)-2-(4-fluorophenyl)sulfanylpropanamide
CID 8740662
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
N-(3-chloro-4-fluorophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propanamide
CID 51242256
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652636
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanoic acid
CID 16775944
N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 46788775
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
(2S)-N-(2-chloro-3-pyridinyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 8988629
(2R)-N-carbamoyl-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652669

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide (CID 8988625) is (2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide is C[C@H](Sc1ccc2c(c1)OCCCO2)C(=O)Nc1ccc(F)c(Cl)c1.
What is the InChIKey of (2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
The InChIKey is YTLPVCUOUTWUOK-NSHDSACASA-N. The full InChI is InChI=1S/C18H17ClFNO3S/c1-11(18(22)21-12-3-5-15(20)14(19)9-12)25-13-4-6-16-17(10-13)24-8-2-7-23-16/h3-6,9-11H,2,7-8H2,1H3,(H,21,22)/t11-/m0/s1.
What are the key properties of (2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide?
(2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide has a molecular weight of 381.86 g/mol, XLogP of 4.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(3-chloro-4-fluorophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide is sourced from PubChem (CID 8988625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).