N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

C33H40FN3O5S — CID 132637252

IUPACN-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)C(CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H40FN3O5S/c1-4-29(33(39)35-27-10-6-7-11-27)36(22-25-16-18-26(34)19-17-25)32(38)23-37(30-12-8-9-13-31(30)42-5-2)43(40,41)28-20-14-24(3)15-21-28/h8-9,12-21,27,29H,4-7,10-11,22-23H2,1-3H3,(H,35,39)
InChIKeyAKXSDTDHNAYIPH-UHFFFAOYSA-N
MW609.76 g/mol
LogP5.59
Rot. Bonds13

About N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide

N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (PubChem CID 132637252) has the molecular formula C33H40FN3O5S and a molecular weight of 609.76 g/mol. Its IUPAC name is N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.

Molecular Properties

Compound NameN-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
PubChem CID132637252
Molecular FormulaC33H40FN3O5S
Molecular Weight609.76 g/mol
Exact Mass609.27
IUPAC NameN-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)C(CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H40FN3O5S/c1-4-29(33(39)35-27-10-6-7-11-27)36(22-25-16-18-26(34)19-17-25)32(38)23-37(30-12-8-9-13-31(30)42-5-2)43(40,41)28-20-14-24(3)15-21-28/h8-9,12-21,27,29H,4-7,10-11,22-23H2,1-3H3,(H,35,39)
InChIKeyAKXSDTDHNAYIPH-UHFFFAOYSA-N
XLogP5.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.76
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125053868
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125061396
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100546490
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125060244
2-[benzyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133196585
(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525460
N-cyclohexyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637011
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125070722
N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637263
(2S)-2-[benzyl-[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100523960
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132692780
N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132639759

Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The IUPAC name of N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide (CID 132637252) is N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide.
What is the SMILES notation for N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The canonical SMILES for N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(F)cc1)C(CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
The InChIKey is AKXSDTDHNAYIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H40FN3O5S/c1-4-29(33(39)35-27-10-6-7-11-27)36(22-25-16-18-26(34)19-17-25)32(38)23-37(30-12-8-9-13-31(30)42-5-2)43(40,41)28-20-14-24(3)15-21-28/h8-9,12-21,27,29H,4-7,10-11,22-23H2,1-3H3,(H,35,39).
What are the key properties of N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide?
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide has a molecular weight of 609.76 g/mol, XLogP of 5.59, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide is sourced from PubChem (CID 132637252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).