ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate

C23H36N2O5S — CID 55673795

IUPACethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)C1(S(=O)(=O)c2cc(C)ccc2C)CCCC1)CC(C)C
InChIInChI=1S/C23H36N2O5S/c1-6-30-22(27)25-19(13-16(2)3)15-24-21(26)23(11-7-8-12-23)31(28,29)20-14-17(4)9-10-18(20)5/h9-10,14,16,19H,6-8,11-13,15H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyLLWYFLXTHCJTJW-UHFFFAOYSA-N
MW452.62 g/mol
LogP3.67
Rot. Bonds9

About ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate

ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate (PubChem CID 55673795) has the molecular formula C23H36N2O5S and a molecular weight of 452.62 g/mol. Its IUPAC name is ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate.

Molecular Properties

Compound Nameethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate
PubChem CID55673795
Molecular FormulaC23H36N2O5S
Molecular Weight452.62 g/mol
Exact Mass452.23
IUPAC Nameethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate
SMILESCCOC(=O)NC(CNC(=O)C1(S(=O)(=O)c2cc(C)ccc2C)CCCC1)CC(C)C
InChIInChI=1S/C23H36N2O5S/c1-6-30-22(27)25-19(13-16(2)3)15-24-21(26)23(11-7-8-12-23)31(28,29)20-14-17(4)9-10-18(20)5/h9-10,14,16,19H,6-8,11-13,15H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyLLWYFLXTHCJTJW-UHFFFAOYSA-N
XLogP3.67
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.62
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-N-[(2R)-2-(ethylamino)propyl]cyclopentane-1-carboxamide
CID 120651689
ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate
CID 46665840
N-(2-aminoethyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide;hydrochloride
CID 119382972
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 46586522
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
CID 55961278
1-(2,5-dimethylphenyl)sulfonyl-N-[2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]cyclopentane-1-carboxamide
CID 55527426
ethyl N-[1-[[3-(diethylsulfamoyl)-4-methylbenzoyl]amino]-4-methylpentan-2-yl]carbamate
CID 46432510
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 55594839
1-(2,5-dimethylphenyl)sulfonyl-N-[[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]methyl]cyclopentane-1-carboxamide
CID 55962108
N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carbohydrazide
CID 55464674
1-(2,5-dimethylphenyl)sulfonyl-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 51114730
[4-(1-aminoethyl)piperidin-1-yl]-[1-(2,5-dimethylphenyl)sulfonylcyclopentyl]methanone
CID 119517880

Frequently Asked Questions

What is the IUPAC name of ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate?
The IUPAC name of ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate (CID 55673795) is ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate.
What is the SMILES notation for ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate?
The canonical SMILES for ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate is CCOC(=O)NC(CNC(=O)C1(S(=O)(=O)c2cc(C)ccc2C)CCCC1)CC(C)C.
What is the InChIKey of ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate?
The InChIKey is LLWYFLXTHCJTJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O5S/c1-6-30-22(27)25-19(13-16(2)3)15-24-21(26)23(11-7-8-12-23)31(28,29)20-14-17(4)9-10-18(20)5/h9-10,14,16,19H,6-8,11-13,15H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate?
ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate has a molecular weight of 452.62 g/mol, XLogP of 3.67, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[1-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-4-methylpentan-2-yl]carbamate is sourced from PubChem (CID 55673795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).