2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

C31H36FN3O4S — CID 132629494

IUPAC2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36FN3O4S/c1-24(31(37)33-26-15-7-3-8-16-26)34(22-21-25-13-5-2-6-14-25)30(36)23-35(29-20-12-11-19-28(29)32)40(38,39)27-17-9-4-10-18-27/h2,4-6,9-14,17-20,24,26H,3,7-8,15-16,21-23H2,1H3,(H,33,37)
InChIKeyOAVVZIKKSWPQPU-UHFFFAOYSA-N
MW565.71 g/mol
LogP4.93
Rot. Bonds11

About 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide

2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (PubChem CID 132629494) has the molecular formula C31H36FN3O4S and a molecular weight of 565.71 g/mol. Its IUPAC name is 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
PubChem CID132629494
Molecular FormulaC31H36FN3O4S
Molecular Weight565.71 g/mol
Exact Mass565.24
IUPAC Name2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
SMILESCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H36FN3O4S/c1-24(31(37)33-26-15-7-3-8-16-26)34(22-21-25-13-5-2-6-14-25)30(36)23-35(29-20-12-11-19-28(29)32)40(38,39)27-17-9-4-10-18-27/h2,4-6,9-14,17-20,24,26H,3,7-8,15-16,21-23H2,1H3,(H,33,37)
InChIKeyOAVVZIKKSWPQPU-UHFFFAOYSA-N
XLogP4.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.71
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 125059574
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125057001
(2S)-N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100517949
N-cyclohexyl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132633611
(2R)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100560672
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100519826
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100530674
(2S)-N-cyclohexyl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519262
(2S)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100517604
(2S)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100519693
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132623900
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132628804

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The IUPAC name of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide (CID 132629494) is 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide.
What is the SMILES notation for 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The canonical SMILES for 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is CC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
The InChIKey is OAVVZIKKSWPQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O4S/c1-24(31(37)33-26-15-7-3-8-16-26)34(22-21-25-13-5-2-6-14-25)30(36)23-35(29-20-12-11-19-28(29)32)40(38,39)27-17-9-4-10-18-27/h2,4-6,9-14,17-20,24,26H,3,7-8,15-16,21-23H2,1H3,(H,33,37).
What are the key properties of 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide?
2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide has a molecular weight of 565.71 g/mol, XLogP of 4.93, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 132629494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).