2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide

C25H35N3O6S — CID 132680701

IUPAC2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O6S/c1-6-21(25(30)26-7-2)27(17-19-12-11-13-20(16-19)33-4)24(29)18-28(35(5,31)32)22-14-9-10-15-23(22)34-8-3/h9-16,21H,6-8,17-18H2,1-5H3,(H,26,30)
InChIKeyBCVDCIIKAPBGAP-UHFFFAOYSA-N
MW505.64 g/mol
LogP2.80
Rot. Bonds13

About 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide

2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132680701) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132680701
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O
InChIInChI=1S/C25H35N3O6S/c1-6-21(25(30)26-7-2)27(17-19-12-11-13-20(16-19)33-4)24(29)18-28(35(5,31)32)22-14-9-10-15-23(22)34-8-3/h9-16,21H,6-8,17-18H2,1-5H3,(H,26,30)
InChIKeyBCVDCIIKAPBGAP-UHFFFAOYSA-N
XLogP2.80
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132628502
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944069
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132726998
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125111502
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125091573
2-[benzyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132676218
N-ethyl-2-[4-(2-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132682862
(2S)-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100607068
(2R)-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100608707
(2S)-N-cyclopentyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 100545195
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide
CID 132679438
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606974

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide (CID 132680701) is 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1OCC)S(C)(=O)=O.
What is the InChIKey of 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is BCVDCIIKAPBGAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-6-21(25(30)26-7-2)27(17-19-12-11-13-20(16-19)33-4)24(29)18-28(35(5,31)32)22-14-9-10-15-23(22)34-8-3/h9-16,21H,6-8,17-18H2,1-5H3,(H,26,30).
What are the key properties of 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 505.64 g/mol, XLogP of 2.80, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132680701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).