N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

C39H44FN3O6S — CID 133176095

IUPACN-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C39H44FN3O6S/c1-28-12-10-11-15-30(28)26-42(35(24-29-13-6-4-7-14-29)39(45)41-32-16-8-5-9-17-32)38(44)27-43(33-20-18-31(40)19-21-33)50(46,47)34-22-23-36(48-2)37(25-34)49-3/h4,6-7,10-15,18-23,25,32,35H,5,8-9,16-17,24,26-27H2,1-3H3,(H,41,45)
InChIKeyGZGLDYCICWPBIU-UHFFFAOYSA-N
MW701.86 g/mol
LogP6.44
Rot. Bonds14

About N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133176095) has the molecular formula C39H44FN3O6S and a molecular weight of 701.86 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133176095
Molecular FormulaC39H44FN3O6S
Molecular Weight701.86 g/mol
Exact Mass701.29
IUPAC NameN-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC
InChIInChI=1S/C39H44FN3O6S/c1-28-12-10-11-15-30(28)26-42(35(24-29-13-6-4-7-14-29)39(45)41-32-16-8-5-9-17-32)38(44)27-43(33-20-18-31(40)19-21-33)50(46,47)34-22-23-36(48-2)37(25-34)49-3/h4,6-7,10-15,18-23,25,32,35H,5,8-9,16-17,24,26-27H2,1-3H3,(H,41,45)
InChIKeyGZGLDYCICWPBIU-UHFFFAOYSA-N
XLogP6.44
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500701.86
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125080997
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125069321
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125081611
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578241
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100578823
(2R)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125085896
N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176114
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092537
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263518
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087416
(2S)-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100578159
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248678

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133176095) is N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2C)C(Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(F)cc2)cc1OC.
What is the InChIKey of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is GZGLDYCICWPBIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H44FN3O6S/c1-28-12-10-11-15-30(28)26-42(35(24-29-13-6-4-7-14-29)39(45)41-32-16-8-5-9-17-32)38(44)27-43(33-20-18-31(40)19-21-33)50(46,47)34-22-23-36(48-2)37(25-34)49-3/h4,6-7,10-15,18-23,25,32,35H,5,8-9,16-17,24,26-27H2,1-3H3,(H,41,45).
What are the key properties of N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 701.86 g/mol, XLogP of 6.44, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133176095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).