N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide

C27H34N2O4S — CID 39511914

IUPACN-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(NC(=O)c4ccccc4C)CC3)CCCC2)c1
InChIInChI=1S/C27H34N2O4S/c1-19-10-11-21(3)24(18-19)34(32,33)27(14-6-7-15-27)26(31)29-16-12-22(13-17-29)28-25(30)23-9-5-4-8-20(23)2/h4-5,8-11,18,22H,6-7,12-17H2,1-3H3,(H,28,30)
InChIKeyTWTAAZMDQHEOQW-UHFFFAOYSA-N
MW482.65 g/mol
LogP4.12
Rot. Bonds5

About N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide

N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide (PubChem CID 39511914) has the molecular formula C27H34N2O4S and a molecular weight of 482.65 g/mol. Its IUPAC name is N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide.

Molecular Properties

Compound NameN-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide
PubChem CID39511914
Molecular FormulaC27H34N2O4S
Molecular Weight482.65 g/mol
Exact Mass482.22
IUPAC NameN-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(NC(=O)c4ccccc4C)CC3)CCCC2)c1
InChIInChI=1S/C27H34N2O4S/c1-19-10-11-21(3)24(18-19)34(32,33)27(14-6-7-15-27)26(31)29-16-12-22(13-17-29)28-25(30)23-9-5-4-8-20(23)2/h4-5,8-11,18,22H,6-7,12-17H2,1-3H3,(H,28,30)
InChIKeyTWTAAZMDQHEOQW-UHFFFAOYSA-N
XLogP4.12
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.65
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide?
The IUPAC name of N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide (CID 39511914) is N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide.
What is the SMILES notation for N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide?
The canonical SMILES for N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)N3CCC(NC(=O)c4ccccc4C)CC3)CCCC2)c1.
What is the InChIKey of N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide?
The InChIKey is TWTAAZMDQHEOQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O4S/c1-19-10-11-21(3)24(18-19)34(32,33)27(14-6-7-15-27)26(31)29-16-12-22(13-17-29)28-25(30)23-9-5-4-8-20(23)2/h4-5,8-11,18,22H,6-7,12-17H2,1-3H3,(H,28,30).
What are the key properties of N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide?
N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide has a molecular weight of 482.65 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(2,5-dimethylphenyl)sulfonylcyclopentanecarbonyl]piperidin-4-yl]-2-methylbenzamide is sourced from PubChem (CID 39511914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).