(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide

C23H31N3O5S — CID 125043893

IUPAC(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O5S/c1-6-31-21-12-10-20(11-13-21)26(32(5,29)30)16-22(27)25(18(3)23(28)24-4)15-19-9-7-8-17(2)14-19/h7-14,18H,6,15-16H2,1-5H3,(H,24,28)/t18-/m1/s1
InChIKeySKAVNGAZHUFEGS-GOSISDBHSA-N
MW461.58 g/mol
LogP2.32
Rot. Bonds10

About (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 125043893) has the molecular formula C23H31N3O5S and a molecular weight of 461.58 g/mol. Its IUPAC name is (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
PubChem CID125043893
Molecular FormulaC23H31N3O5S
Molecular Weight461.58 g/mol
Exact Mass461.20
IUPAC Name(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1
InChIInChI=1S/C23H31N3O5S/c1-6-31-21-12-10-20(11-13-21)26(32(5,29)30)16-22(27)25(18(3)23(28)24-4)15-19-9-7-8-17(2)14-19/h7-14,18H,6,15-16H2,1-5H3,(H,24,28)/t18-/m1/s1
InChIKeySKAVNGAZHUFEGS-GOSISDBHSA-N
XLogP2.32
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.58
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100638099
2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132673574
2-[benzyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132674229
2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195907
(2S)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100649068
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]propanamide
CID 125092764
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 132675124
2-[(2,6-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132682482
(2S)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100712767
N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132625919
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132688114
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132682654

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide (CID 125043893) is (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(C)c2)[C@H](C)C(=O)NC)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is SKAVNGAZHUFEGS-GOSISDBHSA-N. The full InChI is InChI=1S/C23H31N3O5S/c1-6-31-21-12-10-20(11-13-21)26(32(5,29)30)16-22(27)25(18(3)23(28)24-4)15-19-9-7-8-17(2)14-19/h7-14,18H,6,15-16H2,1-5H3,(H,24,28)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 461.58 g/mol, XLogP of 2.32, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 125043893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).