2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide

C29H34FN3O5S — CID 132688727

IUPAC2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34FN3O5S/c1-4-25(29(35)31-5-2)32(20-22-16-18-23(30)19-17-22)28(34)21-33(26-14-10-11-15-27(26)38-6-3)39(36,37)24-12-8-7-9-13-24/h7-19,25H,4-6,20-21H2,1-3H3,(H,31,35)
InChIKeyUDGIFSLJYKNARP-UHFFFAOYSA-N
MW555.67 g/mol
LogP4.36
Rot. Bonds13

About 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide

2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide (PubChem CID 132688727) has the molecular formula C29H34FN3O5S and a molecular weight of 555.67 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
PubChem CID132688727
Molecular FormulaC29H34FN3O5S
Molecular Weight555.67 g/mol
Exact Mass555.22
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide
SMILESCCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1
InChIInChI=1S/C29H34FN3O5S/c1-4-25(29(35)31-5-2)32(20-22-16-18-23(30)19-17-22)28(34)21-33(26-14-10-11-15-27(26)38-6-3)39(36,37)24-12-8-7-9-13-24/h7-19,25H,4-6,20-21H2,1-3H3,(H,31,35)
InChIKeyUDGIFSLJYKNARP-UHFFFAOYSA-N
XLogP4.36
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.67
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100578338
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557868
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-propylbutanamide
CID 100571717
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-methylbutanamide
CID 125066194
2-[benzyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-ethylbutanamide
CID 132944069
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132743074
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125068186
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132645943
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132695584
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637252
(2R)-2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100538195
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethyl-3-phenylpropanamide
CID 132635877

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide (CID 132688727) is 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide is CCNC(=O)C(CC)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OCC)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
The InChIKey is UDGIFSLJYKNARP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN3O5S/c1-4-25(29(35)31-5-2)32(20-22-16-18-23(30)19-17-22)28(34)21-33(26-14-10-11-15-27(26)38-6-3)39(36,37)24-12-8-7-9-13-24/h7-19,25H,4-6,20-21H2,1-3H3,(H,31,35).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide?
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide has a molecular weight of 555.67 g/mol, XLogP of 4.36, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-ethylbutanamide is sourced from PubChem (CID 132688727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).