2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide

C23H31N3O5S — CID 982429

IUPAC2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O5S/c1-6-31-19-13-11-18(12-14-19)26(32(5,29)30)17(4)22(27)25-21-10-8-7-9-20(21)23(28)24-15-16(2)3/h7-14,16-17H,6,15H2,1-5H3,(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyFUEPJEKGIUSUJI-KRWDZBQOSA-N
MW461.58 g/mol
LogP3.26
Rot. Bonds10

About 2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide

2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide (PubChem CID 982429) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is 2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide.

Molecular Properties

Compound Name2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide
PubChem CID982429
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide
SMILESCCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O5S/c1-6-31-19-13-11-18(12-14-19)26(32(5,29)30)17(4)22(27)25-21-10-8-7-9-20(21)23(28)24-15-16(2)3/h7-14,16-17H,6,15H2,1-5H3,(H,24,28)(H,25,27)/t17-/m0/s1
InChIKeyFUEPJEKGIUSUJI-KRWDZBQOSA-N
XLogP3.26
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]-N-(2-methylpropyl)benzamide
CID 4088711
2-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 126029750
N-cyclohexyl-2-[2-(4-ethoxy-N-methylsulfonylanilino)propanoylamino]benzamide
CID 3334104
N-cyclohexyl-2-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]benzamide
CID 27280616
(2S)-N-(2-chlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 1322346
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-methylsulfanylphenyl)propanamide
CID 7342420
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(pyrrolidine-1-carbonyl)phenyl]propanamide
CID 40823003
2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-phenylphenyl)propanamide
CID 3954255
(2R)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]propanamide
CID 126319620
2-(4-ethoxy-N-methylsulfonylanilino)-N-(2-phenylsulfanylphenyl)propanamide
CID 21372170
methyl 3-[[(2R)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-2-methylbenzoate
CID 126266508
(2S)-N-(2,3-dichlorophenyl)-2-(4-ethoxy-N-methylsulfonylanilino)propanamide
CID 126269148

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide?
The IUPAC name of 2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide (CID 982429) is 2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide.
What is the SMILES notation for 2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide?
The canonical SMILES for 2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide is CCOc1ccc(N([C@@H](C)C(=O)Nc2ccccc2C(=O)NCC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of 2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide?
The InChIKey is FUEPJEKGIUSUJI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-6-31-19-13-11-18(12-14-19)26(32(5,29)30)17(4)22(27)25-21-10-8-7-9-20(21)23(28)24-15-16(2)3/h7-14,16-17H,6,15H2,1-5H3,(H,24,28)(H,25,27)/t17-/m0/s1.
What are the key properties of 2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide?
2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide has a molecular weight of 461.58 g/mol, XLogP of 3.26, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-2-(4-ethoxy-N-methylsulfonylanilino)propanoyl]amino]-N-(2-methylpropyl)benzamide is sourced from PubChem (CID 982429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).