ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate

C23H27NO5S — CID 46665840

IUPACethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)cc1
InChIInChI=1S/C23H27NO5S/c1-4-29-21(25)18-9-11-19(12-10-18)24-22(26)23(13-5-6-14-23)30(27,28)20-15-16(2)7-8-17(20)3/h7-12,15H,4-6,13-14H2,1-3H3,(H,24,26)
InChIKeyYEKWLWHEEMGDOU-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.21
Rot. Bonds6

About ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate

ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate (PubChem CID 46665840) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate
PubChem CID46665840
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Nameethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)cc1
InChIInChI=1S/C23H27NO5S/c1-4-29-21(25)18-9-11-19(12-10-18)24-22(26)23(13-5-6-14-23)30(27,28)20-15-16(2)7-8-17(20)3/h7-12,15H,4-6,13-14H2,1-3H3,(H,24,26)
InChIKeyYEKWLWHEEMGDOU-UHFFFAOYSA-N
XLogP4.21
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,5-dimethylphenyl)sulfonyl-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 51114730
N-(4-cyanophenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24565396
N-(4-acetamido-3-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 37419686
N-(2-aminoethyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide;hydrochloride
CID 119382972
N-(2-chloro-4-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24565332
1-(2,5-dimethylphenyl)sulfonyl-N-(2-methyl-1,3-benzoxazol-5-yl)cyclopentane-1-carboxamide
CID 39677964
ethyl 4-[[1-[(4-methylphenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108980918
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 46586522
methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate
CID 24567718
1-(2,5-dimethylphenyl)sulfonyl-N-[(2R)-2-(ethylamino)propyl]cyclopentane-1-carboxamide
CID 120651689
methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate
CID 24684190
N-[4-(4-chloroanilino)-4-oxobutyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 55990316

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate?
The IUPAC name of ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate (CID 46665840) is ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)cc1.
What is the InChIKey of ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate?
The InChIKey is YEKWLWHEEMGDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-4-29-21(25)18-9-11-19(12-10-18)24-22(26)23(13-5-6-14-23)30(27,28)20-15-16(2)7-8-17(20)3/h7-12,15H,4-6,13-14H2,1-3H3,(H,24,26).
What are the key properties of ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate?
ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate has a molecular weight of 429.54 g/mol, XLogP of 4.21, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate is sourced from PubChem (CID 46665840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).