(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

C37H39ClFN3O4S — CID 100607704

IUPAC(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H39ClFN3O4S/c1-27-16-22-33(23-17-27)47(45,46)42(32-20-18-30(38)19-21-32)26-36(43)41(25-29-12-8-9-15-34(29)39)35(24-28-10-4-2-5-11-28)37(44)40-31-13-6-3-7-14-31/h2,4-5,8-12,15-23,31,35H,3,6-7,13-14,24-26H2,1H3,(H,40,44)/t35-/m0/s1
InChIKeyKHHFXZNYHIGACS-DHUJRADRSA-N
MW676.25 g/mol
LogP7.07
Rot. Bonds12

About (2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide

(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (PubChem CID 100607704) has the molecular formula C37H39ClFN3O4S and a molecular weight of 676.25 g/mol. Its IUPAC name is (2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
PubChem CID100607704
Molecular FormulaC37H39ClFN3O4S
Molecular Weight676.25 g/mol
Exact Mass675.23
IUPAC Name(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
SMILESCc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C37H39ClFN3O4S/c1-27-16-22-33(23-17-27)47(45,46)42(32-20-18-30(38)19-21-32)26-36(43)41(25-29-12-8-9-15-34(29)39)35(24-28-10-4-2-5-11-28)37(44)40-31-13-6-3-7-14-31/h2,4-5,8-12,15-23,31,35H,3,6-7,13-14,24-26H2,1H3,(H,40,44)/t35-/m0/s1
InChIKeyKHHFXZNYHIGACS-DHUJRADRSA-N
XLogP7.07
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.25
LogP ≤ 57.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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
(2R)-N-cyclohexyl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125088431
(2S)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100509535
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125102862
2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176979
(2S)-N-cyclohexyl-2-[[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100610618
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133248597
2-[[2-(N-(4-chlorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133176779
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252337
(2S)-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100510102
N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252284

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide (CID 100607704) is (2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is Cc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccccc2F)[C@@H](Cc2ccccc2)C(=O)NC2CCCCC2)c2ccc(Cl)cc2)cc1.
What is the InChIKey of (2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
The InChIKey is KHHFXZNYHIGACS-DHUJRADRSA-N. The full InChI is InChI=1S/C37H39ClFN3O4S/c1-27-16-22-33(23-17-27)47(45,46)42(32-20-18-30(38)19-21-32)26-36(43)41(25-29-12-8-9-15-34(29)39)35(24-28-10-4-2-5-11-28)37(44)40-31-13-6-3-7-14-31/h2,4-5,8-12,15-23,31,35H,3,6-7,13-14,24-26H2,1H3,(H,40,44)/t35-/m0/s1.
What are the key properties of (2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide?
(2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide has a molecular weight of 676.25 g/mol, XLogP of 7.07, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide is sourced from PubChem (CID 100607704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).