4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide

C25H24N2O5S — CID 40898210

IUPAC4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H24N2O5S/c1-16(33-19-11-12-22-23(15-19)32-14-13-31-22)24(28)26-18-9-7-17(8-10-18)25(29)27-20-5-3-4-6-21(20)30-2/h3-12,15-16H,13-14H2,1-2H3,(H,26,28)(H,27,29)/t16-/m1/s1
InChIKeyBFMJWRXZJVPJMK-MRXNPFEDSA-N
MW464.54 g/mol
LogP4.84
Rot. Bonds7

About 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide

4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide (PubChem CID 40898210) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide.

Molecular Properties

Compound Name4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide
PubChem CID40898210
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Name4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide
SMILESCOc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H24N2O5S/c1-16(33-19-11-12-22-23(15-19)32-14-13-31-22)24(28)26-18-9-7-17(8-10-18)25(29)27-20-5-3-4-6-21(20)30-2/h3-12,15-16H,13-14H2,1-2H3,(H,26,28)(H,27,29)/t16-/m1/s1
InChIKeyBFMJWRXZJVPJMK-MRXNPFEDSA-N
XLogP4.84
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-methoxyphenyl)-4-[2-(3-methylphenyl)sulfanylpropanoylamino]benzamide
CID 60594384
(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
(2S)-N-(5-chloro-2-methoxyphenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652636
(2S)-2-(3,4-dimethoxyphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 28632787
(2S)-2-(3,4-dimethylphenyl)sulfanyl-N-(2-methoxyphenyl)propanamide
CID 2635570
N-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]-4-nitrobenzamide
CID 18905320
N-[(Z)-3-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19714193
N-[(E)-3-[3-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 19314305
(2S)-N-(2-cyanophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7976632
4-[[(2R)-1-(2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 30798117
4-[[(2S)-1-(2-methoxyanilino)-1-oxopropan-2-yl]amino]-N-(2-methoxyphenyl)benzamide
CID 30798118

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide?
The IUPAC name of 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide (CID 40898210) is 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide.
What is the SMILES notation for 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide?
The canonical SMILES for 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide is COc1ccccc1NC(=O)c1ccc(NC(=O)[C@@H](C)Sc2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide?
The InChIKey is BFMJWRXZJVPJMK-MRXNPFEDSA-N. The full InChI is InChI=1S/C25H24N2O5S/c1-16(33-19-11-12-22-23(15-19)32-14-13-31-22)24(28)26-18-9-7-17(8-10-18)25(29)27-20-5-3-4-6-21(20)30-2/h3-12,15-16H,13-14H2,1-2H3,(H,26,28)(H,27,29)/t16-/m1/s1.
What are the key properties of 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide?
4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide has a molecular weight of 464.54 g/mol, XLogP of 4.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanoyl]amino]-N-(2-methoxyphenyl)benzamide is sourced from PubChem (CID 40898210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).