2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide

C29H35N3O6S — CID 132688408

IUPAC2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H35N3O6S/c1-5-25(29(34)30-6-2)31(20-22-13-9-7-10-14-22)28(33)21-32(23-15-11-8-12-16-23)39(35,36)24-17-18-26(37-3)27(19-24)38-4/h7-19,25H,5-6,20-21H2,1-4H3,(H,30,34)
InChIKeySHDGPSVWXPJDGW-UHFFFAOYSA-N
MW553.68 g/mol
LogP3.84
Rot. Bonds13

About 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide

2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide (PubChem CID 132688408) has the molecular formula C29H35N3O6S and a molecular weight of 553.68 g/mol. Its IUPAC name is 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
PubChem CID132688408
Molecular FormulaC29H35N3O6S
Molecular Weight553.68 g/mol
Exact Mass553.22
IUPAC Name2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H35N3O6S/c1-5-25(29(34)30-6-2)31(20-22-13-9-7-10-14-22)28(33)21-32(23-15-11-8-12-16-23)39(35,36)24-17-18-26(37-3)27(19-24)38-4/h7-19,25H,5-6,20-21H2,1-4H3,(H,30,34)
InChIKeySHDGPSVWXPJDGW-UHFFFAOYSA-N
XLogP3.84
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.68
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylpropanamide
CID 132686078
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100647048
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-propylbutanamide
CID 132693461
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132641306
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100506184
(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525696
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132749219
2-[benzyl-[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-ethylbutanamide
CID 132696712
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132642582
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)butanamide
CID 125067332
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethyl-3-phenylpropanamide
CID 132646797
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100546971

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide (CID 132688408) is 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccccc1)C(=O)CN(c1ccccc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide?
The InChIKey is SHDGPSVWXPJDGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O6S/c1-5-25(29(34)30-6-2)31(20-22-13-9-7-10-14-22)28(33)21-32(23-15-11-8-12-16-23)39(35,36)24-17-18-26(37-3)27(19-24)38-4/h7-19,25H,5-6,20-21H2,1-4H3,(H,30,34).
What are the key properties of 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide?
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide has a molecular weight of 553.68 g/mol, XLogP of 3.84, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132688408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).