N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C26H34FN3O5S — CID 132622008

IUPACN-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H34FN3O5S/c1-19(26(32)28-22-7-5-4-6-8-22)29(17-20-9-15-24(35-2)16-10-20)25(31)18-30(36(3,33)34)23-13-11-21(27)12-14-23/h9-16,19,22H,4-8,17-18H2,1-3H3,(H,28,32)
InChIKeyQBJNJQPYVDYCHX-UHFFFAOYSA-N
MW519.64 g/mol
LogP3.47
Rot. Bonds10

About N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 132622008) has the molecular formula C26H34FN3O5S and a molecular weight of 519.64 g/mol. Its IUPAC name is N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID132622008
Molecular FormulaC26H34FN3O5S
Molecular Weight519.64 g/mol
Exact Mass519.22
IUPAC NameN-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1
InChIInChI=1S/C26H34FN3O5S/c1-19(26(32)28-22-7-5-4-6-8-22)29(17-20-9-15-24(35-2)16-10-20)25(31)18-30(36(3,33)34)23-13-11-21(27)12-14-23/h9-16,19,22H,4-8,17-18H2,1-3H3,(H,28,32)
InChIKeyQBJNJQPYVDYCHX-UHFFFAOYSA-N
XLogP3.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.64
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-cyclohexyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100513525
N-cyclopentyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132622017
N-cyclohexyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 132635450
(2S)-N-cyclohexyl-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514041
2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132619617
N-cyclopentyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132619632
(2R)-N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125056797
(2R)-N-cyclopentyl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 125050254
(2R)-N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125059057
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132622010
(2R)-2-[(4-bromophenyl)methyl-[2-(4-fluoro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567632
(2S)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100514449

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 132622008) is N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2ccc(F)cc2)S(C)(=O)=O)C(C)C(=O)NC2CCCCC2)cc1.
What is the InChIKey of N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is QBJNJQPYVDYCHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34FN3O5S/c1-19(26(32)28-22-7-5-4-6-8-22)29(17-20-9-15-24(35-2)16-10-20)25(31)18-30(36(3,33)34)23-13-11-21(27)12-14-23/h9-16,19,22H,4-8,17-18H2,1-3H3,(H,28,32).
What are the key properties of N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 519.64 g/mol, XLogP of 3.47, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 132622008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).