2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C22H25ClN2O3S — CID 94018644

IUPAC2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C22H25ClN2O3S/c1-2-20(29-17-11-9-15(23)10-12-17)22(27)25-19-8-4-3-7-18(19)21(26)24-14-16-6-5-13-28-16/h3-4,7-12,16,20H,2,5-6,13-14H2,1H3,(H,24,26)(H,25,27)/t16-,20?/m1/s1
InChIKeyIOJQXAHTULYWHX-QRIPLOBPSA-N
MW432.97 g/mol
LogP4.76
Rot. Bonds8

About 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 94018644) has the molecular formula C22H25ClN2O3S and a molecular weight of 432.97 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID94018644
Molecular FormulaC22H25ClN2O3S
Molecular Weight432.97 g/mol
Exact Mass432.13
IUPAC Name2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1
InChIInChI=1S/C22H25ClN2O3S/c1-2-20(29-17-11-9-15(23)10-12-17)22(27)25-19-8-4-3-7-18(19)21(26)24-14-16-6-5-13-28-16/h3-4,7-12,16,20H,2,5-6,13-14H2,1H3,(H,24,26)(H,25,27)/t16-,20?/m1/s1
InChIKeyIOJQXAHTULYWHX-QRIPLOBPSA-N
XLogP4.76
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.97
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-chlorophenyl)sulfanyl-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 99950366
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-[2-(4-chlorophenyl)sulfanylbutanoylamino]-N-(2-methylpropyl)benzamide
CID 46771617
N-[(2S)-butan-2-yl]-2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]benzamide
CID 28570718
2-[[(2R)-2-(4-methoxyphenyl)sulfanylpropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92647201
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
2-[(2-methylsulfanylbenzoyl)amino]-N-(oxolan-2-ylmethyl)benzamide
CID 2989154
2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 26254393
2-[2-(4-fluorophenoxy)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133255501
2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93267372
2-[[(2S)-2-(2-ethylphenoxy)propanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 30380376
2-(2-naphthalen-2-yloxybutanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 46771645

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 94018644) is 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is CCC(Sc1ccc(Cl)cc1)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1.
What is the InChIKey of 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is IOJQXAHTULYWHX-QRIPLOBPSA-N. The full InChI is InChI=1S/C22H25ClN2O3S/c1-2-20(29-17-11-9-15(23)10-12-17)22(27)25-19-8-4-3-7-18(19)21(26)24-14-16-6-5-13-28-16/h3-4,7-12,16,20H,2,5-6,13-14H2,1H3,(H,24,26)(H,25,27)/t16-,20?/m1/s1.
What are the key properties of 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 432.97 g/mol, XLogP of 4.76, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 94018644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).