2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide

C29H34FN3O6S — CID 132691479

IUPAC2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H34FN3O6S/c1-5-27(29(35)31-3)32(19-21-8-7-9-25(18-21)38-4)28(34)20-33(23-12-14-24(15-13-23)39-6-2)40(36,37)26-16-10-22(30)11-17-26/h7-18,27H,5-6,19-20H2,1-4H3,(H,31,35)
InChIKeyYRYIGHOHQOVLAV-UHFFFAOYSA-N
MW571.67 g/mol
LogP3.98
Rot. Bonds13

About 2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide

2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide (PubChem CID 132691479) has the molecular formula C29H34FN3O6S and a molecular weight of 571.67 g/mol. Its IUPAC name is 2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide.

Molecular Properties

Compound Name2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
PubChem CID132691479
Molecular FormulaC29H34FN3O6S
Molecular Weight571.67 g/mol
Exact Mass571.22
IUPAC Name2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C29H34FN3O6S/c1-5-27(29(35)31-3)32(19-21-8-7-9-25(18-21)38-4)28(34)20-33(23-12-14-24(15-13-23)39-6-2)40(36,37)26-16-10-22(30)11-17-26/h7-18,27H,5-6,19-20H2,1-4H3,(H,31,35)
InChIKeyYRYIGHOHQOVLAV-UHFFFAOYSA-N
XLogP3.98
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.67
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100591693
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132686111
N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750033
N-ethyl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132688813
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750050
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132640545
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 132698496
N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132750067
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045353
2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132752156
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125086636
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide
CID 132689472

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The IUPAC name of 2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide (CID 132691479) is 2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide.
What is the SMILES notation for 2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The canonical SMILES for 2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(OC)c2)C(CC)C(=O)NC)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
The InChIKey is YRYIGHOHQOVLAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O6S/c1-5-27(29(35)31-3)32(19-21-8-7-9-25(18-21)38-4)28(34)20-33(23-12-14-24(15-13-23)39-6-2)40(36,37)26-16-10-22(30)11-17-26/h7-18,27H,5-6,19-20H2,1-4H3,(H,31,35).
What are the key properties of 2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide?
2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide has a molecular weight of 571.67 g/mol, XLogP of 3.98, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylbutanamide is sourced from PubChem (CID 132691479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).