2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

C23H28ClN3O5S — CID 124812011

IUPAC2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O
InChIInChI=1S/C23H28ClN3O5S/c1-15-10-11-17(24)13-21(15)27(33(3,30)31)16(2)22(28)26-20-9-5-4-8-19(20)23(29)25-14-18-7-6-12-32-18/h4-5,8-11,13,16,18H,6-7,12,14H2,1-3H3,(H,25,29)(H,26,28)/t16-,18-/m1/s1
InChIKeyCQUWUNJXPABNAW-SJLPKXTDSA-N
MW494.01 g/mol
LogP3.35
Rot. Bonds8

About 2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide

2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (PubChem CID 124812011) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.

Molecular Properties

Compound Name2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
PubChem CID124812011
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
SMILESCc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O
InChIInChI=1S/C23H28ClN3O5S/c1-15-10-11-17(24)13-21(15)27(33(3,30)31)16(2)22(28)26-20-9-5-4-8-19(20)23(29)25-14-18-7-6-12-32-18/h4-5,8-11,13,16,18H,6-7,12,14H2,1-3H3,(H,25,29)(H,26,28)/t16-,18-/m1/s1
InChIKeyCQUWUNJXPABNAW-SJLPKXTDSA-N
XLogP3.35
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-2-(3-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 93267372
(2R)-2-(2,5-dichloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 8991586
2-[[(2R)-2-chloropropanoyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 92660378
2-methyl-3-oxo-3-[2-(oxolan-2-ylmethylcarbamoyl)anilino]propanoic acid
CID 154795586
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[[(2S)-oxolan-2-yl]methyl]propanamide
CID 8991497
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1135711
2-[[(2R)-2-(3,4-dimethylphenoxy)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 40746933
2-[[(2S)-2-(4-chlorophenyl)sulfanylbutanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide
CID 94018644
3-benzamido-4-methyl-N-[2-(oxolan-2-ylmethylcarbamoyl)phenyl]benzamide
CID 17226585
2-[(3-methylbenzoyl)amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 7378718
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133160858
1-(5-chloro-2-methylphenyl)-3-[[(2R)-oxolan-2-yl]methyl]urea
CID 51427378

Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The IUPAC name of 2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide (CID 124812011) is 2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide.
What is the SMILES notation for 2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The canonical SMILES for 2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is Cc1ccc(Cl)cc1N([C@H](C)C(=O)Nc1ccccc1C(=O)NC[C@H]1CCCO1)S(C)(=O)=O.
What is the InChIKey of 2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
The InChIKey is CQUWUNJXPABNAW-SJLPKXTDSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-15-10-11-17(24)13-21(15)27(33(3,30)31)16(2)22(28)26-20-9-5-4-8-19(20)23(29)25-14-18-7-6-12-32-18/h4-5,8-11,13,16,18H,6-7,12,14H2,1-3H3,(H,25,29)(H,26,28)/t16-,18-/m1/s1.
What are the key properties of 2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide?
2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide has a molecular weight of 494.01 g/mol, XLogP of 3.35, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-2-(5-chloro-2-methyl-N-methylsulfonylanilino)propanoyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]benzamide is sourced from PubChem (CID 124812011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).