methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate

C23H27NO5S — CID 24684190

IUPACmethyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)c1C
InChIInChI=1S/C23H27NO5S/c1-15-10-11-16(2)20(14-15)30(27,28)23(12-5-6-13-23)22(26)24-19-9-7-8-18(17(19)3)21(25)29-4/h7-11,14H,5-6,12-13H2,1-4H3,(H,24,26)
InChIKeySXHMWNWWQRAIBO-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.12
Rot. Bonds5

About methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate

methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate (PubChem CID 24684190) has the molecular formula C23H27NO5S and a molecular weight of 429.54 g/mol. Its IUPAC name is methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate
PubChem CID24684190
Molecular FormulaC23H27NO5S
Molecular Weight429.54 g/mol
Exact Mass429.16
IUPAC Namemethyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate
SMILESCOC(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)c1C
InChIInChI=1S/C23H27NO5S/c1-15-10-11-16(2)20(14-15)30(27,28)23(12-5-6-13-23)22(26)24-19-9-7-8-18(17(19)3)21(25)29-4/h7-11,14H,5-6,12-13H2,1-4H3,(H,24,26)
InChIKeySXHMWNWWQRAIBO-UHFFFAOYSA-N
XLogP4.12
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-acetamido-2-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24673698
N-(2-chloro-4-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 24565332
methyl 5-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]thiophene-2-carboxylate
CID 24567718
N-(5-chloro-2,4-dimethoxyphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 46807966
1-(2,5-dimethylphenyl)sulfonyl-N-pyridin-4-ylcyclopentane-1-carboxamide
CID 51114730
N-(4-acetamido-3-methylphenyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide
CID 37419686
ethyl 4-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]benzoate
CID 46665840
N-[3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]phenyl]pyridine-4-carboxamide
CID 39186294
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylphenyl)methyl]cyclopentane-1-carboxamide
CID 46586522
N'-[2-(2,5-dimethylphenoxy)acetyl]-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carbohydrazide
CID 55464674
N-(2-aminoethyl)-1-(2,5-dimethylphenyl)sulfonylcyclopentane-1-carboxamide;hydrochloride
CID 119382972
N'-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]-1-methylpyrrole-2-carbohydrazide
CID 78828621

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate?
The IUPAC name of methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate (CID 24684190) is methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate.
What is the SMILES notation for methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate?
The canonical SMILES for methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate is COC(=O)c1cccc(NC(=O)C2(S(=O)(=O)c3cc(C)ccc3C)CCCC2)c1C.
What is the InChIKey of methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate?
The InChIKey is SXHMWNWWQRAIBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27NO5S/c1-15-10-11-16(2)20(14-15)30(27,28)23(12-5-6-13-23)22(26)24-19-9-7-8-18(17(19)3)21(25)29-4/h7-11,14H,5-6,12-13H2,1-4H3,(H,24,26).
What are the key properties of methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate?
methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate has a molecular weight of 429.54 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]amino]-2-methylbenzoate is sourced from PubChem (CID 24684190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).