2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C38H41ClFN3O5S — CID 133252315

IUPAC2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C38H41ClFN3O5S/c1-2-48-36-20-12-11-19-34(36)43(49(46,47)32-23-21-30(39)22-24-32)27-37(44)42(26-29-15-9-10-18-33(29)40)35(25-28-13-5-3-6-14-28)38(45)41-31-16-7-4-8-17-31/h3,5-6,9-15,18-24,31,35H,2,4,7-8,16-17,25-27H2,1H3,(H,41,45)
InChIKeyLVKVVKWKMZDGEC-UHFFFAOYSA-N
MW706.28 g/mol
LogP7.16
Rot. Bonds14

About 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 133252315) has the molecular formula C38H41ClFN3O5S and a molecular weight of 706.28 g/mol. Its IUPAC name is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID133252315
Molecular FormulaC38H41ClFN3O5S
Molecular Weight706.28 g/mol
Exact Mass705.24
IUPAC Name2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C38H41ClFN3O5S/c1-2-48-36-20-12-11-19-34(36)43(49(46,47)32-23-21-30(39)22-24-32)27-37(44)42(26-29-15-9-10-18-33(29)40)35(25-28-13-5-3-6-14-28)38(45)41-31-16-7-4-8-17-31/h3,5-6,9-15,18-24,31,35H,2,4,7-8,16-17,25-27H2,1H3,(H,41,45)
InChIKeyLVKVVKWKMZDGEC-UHFFFAOYSA-N
XLogP7.16
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.28
LogP ≤ 57.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125072794
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248024
(2S)-N-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100647877
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125098816
(2R)-2-[benzyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 125056069
(2R)-2-[[2-[N-(benzenesulfonyl)-2-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125089407
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125102862
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100607262
(2S)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100529673
2-[[2-(4-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133177981
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100607097
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125075945

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 133252315) is 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccccc1F)C(Cc1ccccc1)C(=O)NC1CCCCC1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is LVKVVKWKMZDGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H41ClFN3O5S/c1-2-48-36-20-12-11-19-34(36)43(49(46,47)32-23-21-30(39)22-24-32)27-37(44)42(26-29-15-9-10-18-33(29)40)35(25-28-13-5-3-6-14-28)38(45)41-31-16-7-4-8-17-31/h3,5-6,9-15,18-24,31,35H,2,4,7-8,16-17,25-27H2,1H3,(H,41,45).
What are the key properties of 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 706.28 g/mol, XLogP of 7.16, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 133252315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).