N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

C32H38FN3O4S — CID 133176699

IUPACN-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H38FN3O4S/c1-24-17-19-26(20-18-24)22-35(31(37)23-36(41(2,39)40)29-16-10-9-15-28(29)33)30(21-25-11-5-3-6-12-25)32(38)34-27-13-7-4-8-14-27/h3,5-6,9-12,15-20,27,30H,4,7-8,13-14,21-23H2,1-2H3,(H,34,38)
InChIKeyKTHAVUCPJDTFFJ-UHFFFAOYSA-N
MW579.74 g/mol
LogP4.99
Rot. Bonds11

About N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide

N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 133176699) has the molecular formula C32H38FN3O4S and a molecular weight of 579.74 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID133176699
Molecular FormulaC32H38FN3O4S
Molecular Weight579.74 g/mol
Exact Mass579.26
IUPAC NameN-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C32H38FN3O4S/c1-24-17-19-26(20-18-24)22-35(31(37)23-36(41(2,39)40)29-16-10-9-15-28(29)33)30(21-25-11-5-3-6-12-25)32(38)34-27-13-7-4-8-14-27/h3,5-6,9-12,15-20,27,30H,4,7-8,13-14,21-23H2,1-2H3,(H,34,38)
InChIKeyKTHAVUCPJDTFFJ-UHFFFAOYSA-N
XLogP4.99
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.74
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133252591
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100586793
(2S)-N-cyclohexyl-2-[[2-[N-(dimethylsulfamoyl)-2-fluoroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 100589483
(2R)-N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125100187
N-cyclopentyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133248638
(2R)-N-cyclohexyl-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]-3-phenylpropanamide
CID 125078605
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133252566
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133176783
(2S)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 100615913
(2R)-N-cyclohexyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125088184
(2S)-N-cyclohexyl-2-[(2-fluorophenyl)methyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 100608023
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125083002

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 133176699) is N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is Cc1ccc(CN(C(=O)CN(c2ccccc2F)S(C)(=O)=O)C(Cc2ccccc2)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is KTHAVUCPJDTFFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38FN3O4S/c1-24-17-19-26(20-18-24)22-35(31(37)23-36(41(2,39)40)29-16-10-9-15-28(29)33)30(21-25-11-5-3-6-12-25)32(38)34-27-13-7-4-8-14-27/h3,5-6,9-12,15-20,27,30H,4,7-8,13-14,21-23H2,1-2H3,(H,34,38).
What are the key properties of N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide?
N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 579.74 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(2-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 133176699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).