2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

C29H35N3O5S — CID 132685905

IUPAC2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(CC)C(=O)NC)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O5S/c1-5-27(29(34)30-4)31(20-23-12-10-11-22(3)19-23)28(33)21-32(24-13-8-7-9-14-24)38(35,36)26-17-15-25(16-18-26)37-6-2/h7-19,27H,5-6,20-21H2,1-4H3,(H,30,34)
InChIKeyHCSSNUSGFGNMMC-UHFFFAOYSA-N
MW537.68 g/mol
LogP4.14
Rot. Bonds12

About 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide

2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132685905) has the molecular formula C29H35N3O5S and a molecular weight of 537.68 g/mol. Its IUPAC name is 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132685905
Molecular FormulaC29H35N3O5S
Molecular Weight537.68 g/mol
Exact Mass537.23
IUPAC Name2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(CC)C(=O)NC)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O5S/c1-5-27(29(34)30-4)31(20-23-12-10-11-22(3)19-23)28(33)21-32(24-13-8-7-9-14-24)38(35,36)26-17-15-25(16-18-26)37-6-2/h7-19,27H,5-6,20-21H2,1-4H3,(H,30,34)
InChIKeyHCSSNUSGFGNMMC-UHFFFAOYSA-N
XLogP4.14
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500537.68
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125058208
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100538828
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125068077
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125051546
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125066463
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125061822
2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632960
(2R)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100678490
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132686111
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-methylbutanamide
CID 125066270
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 125068163
2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132689399

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide (CID 132685905) is 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)C(CC)C(=O)NC)c2ccccc2)cc1.
What is the InChIKey of 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is HCSSNUSGFGNMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N3O5S/c1-5-27(29(34)30-4)31(20-23-12-10-11-22(3)19-23)28(33)21-32(24-13-8-7-9-14-24)38(35,36)26-17-15-25(16-18-26)37-6-2/h7-19,27H,5-6,20-21H2,1-4H3,(H,30,34).
What are the key properties of 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 537.68 g/mol, XLogP of 4.14, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132685905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).