N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

C26H33F2N3O4S — CID 132622289

IUPACN-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C26H33F2N3O4S/c1-19(26(33)29-21-11-7-4-8-12-21)30(16-15-20-9-5-3-6-10-20)25(32)18-31(36(2,34)35)22-13-14-23(27)24(28)17-22/h3,5-6,9-10,13-14,17,19,21H,4,7-8,11-12,15-16,18H2,1-2H3,(H,29,33)
InChIKeyPYNJYRLUAMLIJR-UHFFFAOYSA-N
MW521.63 g/mol
LogP3.64
Rot. Bonds10

About N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide

N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (PubChem CID 132622289) has the molecular formula C26H33F2N3O4S and a molecular weight of 521.63 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
PubChem CID132622289
Molecular FormulaC26H33F2N3O4S
Molecular Weight521.63 g/mol
Exact Mass521.22
IUPAC NameN-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
SMILESCC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C26H33F2N3O4S/c1-19(26(33)29-21-11-7-4-8-12-21)30(16-15-20-9-5-3-6-10-20)25(32)18-31(36(2,34)35)22-13-14-23(27)24(28)17-22/h3,5-6,9-10,13-14,17,19,21H,4,7-8,11-12,15-16,18H2,1-2H3,(H,29,33)
InChIKeyPYNJYRLUAMLIJR-UHFFFAOYSA-N
XLogP3.64
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.63
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518262
N-cyclopentyl-2-[[2-(N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132615646
(2S)-N-cyclohexyl-2-[[2-(4-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 100518306
(2R)-N-cyclohexyl-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125062723
N-cyclohexyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132621175
N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132637530
2-[[2-(4-tert-butyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 132625430
(2R)-N-cyclopentyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125055335
N-cyclopentyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132623886
(2R)-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100605588
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-fluoroanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylpropanamide
CID 100519826
2-[(4-chlorophenyl)methyl-[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132625534

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide (CID 132622289) is N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is CC(C(=O)NC1CCCCC1)N(CCc1ccccc1)C(=O)CN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
The InChIKey is PYNJYRLUAMLIJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O4S/c1-19(26(33)29-21-11-7-4-8-12-21)30(16-15-20-9-5-3-6-10-20)25(32)18-31(36(2,34)35)22-13-14-23(27)24(28)17-22/h3,5-6,9-10,13-14,17,19,21H,4,7-8,11-12,15-16,18H2,1-2H3,(H,29,33).
What are the key properties of N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide?
N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide has a molecular weight of 521.63 g/mol, XLogP of 3.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide is sourced from PubChem (CID 132622289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).