2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C23H28ClN3O5S — CID 93267372

IUPAC2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H28ClN3O5S/c1-3-21(27(33(2,30)31)17-9-6-8-16(24)14-17)23(29)26-20-12-5-4-11-19(20)22(28)25-15-18-10-7-13-32-18/h4-6,8-9,11-12,14,18,21H,3,7,10,13,15H2,1-2H3,(H,25,28)(H,26,29)/t18-,21-/m1/s1
InChIKeyVGCJNQAGZLGOSH-WIYYLYMNSA-N
MW494.01 g/mol
LogP3.43
Rot. Bonds9

About 2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 93267372) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID93267372
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C23H28ClN3O5S/c1-3-21(27(33(2,30)31)17-9-6-8-16(24)14-17)23(29)26-20-12-5-4-11-19(20)22(28)25-15-18-10-7-13-32-18/h4-6,8-9,11-12,14,18,21H,3,7,10,13,15H2,1-2H3,(H,25,28)(H,26,29)/t18-,21-/m1/s1
InChIKeyVGCJNQAGZLGOSH-WIYYLYMNSA-N
XLogP3.43
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 124812011
(2R)-2-(N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 51711069
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 8991497
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94018644
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
2-[[(2R)-2-(3-methoxyphenoxy)butanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 28577313
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
2-[[(2R)-2-(2,3-dimethylphenoxy)butanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92673431
2-(2-naphthalen-2-yloxybutanoylamino)-N-(oxolan-2-ylmethyl)benzamide
CID 46771645
2-(3-chloro-N-methylsulfonylanilino)-N-(oxolan-2-ylmethyl)acetamide
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2-(3-chloro-N-methylsulfonylanilino)-N-(2-cyclopentylsulfanylethyl)butanamide
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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 93267372) is 2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is CC[C@H](C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is VGCJNQAGZLGOSH-WIYYLYMNSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-3-21(27(33(2,30)31)17-9-6-8-16(24)14-17)23(29)26-20-12-5-4-11-19(20)22(28)25-15-18-10-7-13-32-18/h4-6,8-9,11-12,14,18,21H,3,7,10,13,15H2,1-2H3,(H,25,28)(H,26,29)/t18-,21-/m1/s1.
What are the key properties of 2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 494.01 g/mol, XLogP of 3.43, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 93267372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).