2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

C32H38FN3O5S — CID 132634621

IUPAC2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H38FN3O5S/c1-3-30(32(38)34-26-12-8-9-13-26)35(22-24-10-6-5-7-11-24)31(37)23-36(27-16-18-28(19-17-27)41-4-2)42(39,40)29-20-14-25(33)15-21-29/h5-7,10-11,14-21,26,30H,3-4,8-9,12-13,22-23H2,1-2H3,(H,34,38)
InChIKeyRSCSLDKNKNFFHD-UHFFFAOYSA-N
MW595.74 g/mol
LogP5.29
Rot. Bonds13

About 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide

2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (PubChem CID 132634621) has the molecular formula C32H38FN3O5S and a molecular weight of 595.74 g/mol. Its IUPAC name is 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
PubChem CID132634621
Molecular FormulaC32H38FN3O5S
Molecular Weight595.74 g/mol
Exact Mass595.25
IUPAC Name2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1
InChIInChI=1S/C32H38FN3O5S/c1-3-30(32(38)34-26-12-8-9-13-26)35(22-24-10-6-5-7-11-24)31(37)23-36(27-16-18-28(19-17-27)41-4-2)42(39,40)29-20-14-25(33)15-21-29/h5-7,10-11,14-21,26,30H,3-4,8-9,12-13,22-23H2,1-2H3,(H,34,38)
InChIKeyRSCSLDKNKNFFHD-UHFFFAOYSA-N
XLogP5.29
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125050540
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100563471
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133175773
(2S)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100574063
(2R)-2-[benzyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125058285
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-benzylamino]-N-cyclohexylbutanamide
CID 100523005
N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252662
N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637263
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125062482
N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132639759
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248886
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100605765

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide (CID 132634621) is 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2)C(CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(F)cc2)cc1.
What is the InChIKey of 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
The InChIKey is RSCSLDKNKNFFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O5S/c1-3-30(32(38)34-26-12-8-9-13-26)35(22-24-10-6-5-7-11-24)31(37)23-36(27-16-18-28(19-17-27)41-4-2)42(39,40)29-20-14-25(33)15-21-29/h5-7,10-11,14-21,26,30H,3-4,8-9,12-13,22-23H2,1-2H3,(H,34,38).
What are the key properties of 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide?
2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide has a molecular weight of 595.74 g/mol, XLogP of 5.29, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 132634621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).