1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide

C22H27NO5S2 — CID 55961278

IUPAC1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3ccc(S(C)(=O)=O)cc3)CCCC2)c1
InChIInChI=1S/C22H27NO5S2/c1-16-6-7-17(2)20(14-16)30(27,28)22(12-4-5-13-22)21(24)23-15-18-8-10-19(11-9-18)29(3,25)26/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,23,24)
InChIKeyBGKUYBCGAIIPAI-UHFFFAOYSA-N
MW449.59 g/mol
LogP3.11
Rot. Bonds6

About 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide

1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide (PubChem CID 55961278) has the molecular formula C22H27NO5S2 and a molecular weight of 449.59 g/mol. Its IUPAC name is 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide.

Molecular Properties

Compound Name1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
PubChem CID55961278
Molecular FormulaC22H27NO5S2
Molecular Weight449.59 g/mol
Exact Mass449.13
IUPAC Name1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3ccc(S(C)(=O)=O)cc3)CCCC2)c1
InChIInChI=1S/C22H27NO5S2/c1-16-6-7-17(2)20(14-16)30(27,28)22(12-4-5-13-22)21(24)23-15-18-8-10-19(11-9-18)29(3,25)26/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,23,24)
InChIKeyBGKUYBCGAIIPAI-UHFFFAOYSA-N
XLogP3.11
TPSA97.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.59
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide?
The IUPAC name of 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide (CID 55961278) is 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide.
What is the SMILES notation for 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide?
The canonical SMILES for 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide is Cc1ccc(C)c(S(=O)(=O)C2(C(=O)NCc3ccc(S(C)(=O)=O)cc3)CCCC2)c1.
What is the InChIKey of 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide?
The InChIKey is BGKUYBCGAIIPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO5S2/c1-16-6-7-17(2)20(14-16)30(27,28)22(12-4-5-13-22)21(24)23-15-18-8-10-19(11-9-18)29(3,25)26/h6-11,14H,4-5,12-13,15H2,1-3H3,(H,23,24).
What are the key properties of 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide?
1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide has a molecular weight of 449.59 g/mol, XLogP of 3.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylphenyl)sulfonyl-N-[(4-methylsulfonylphenyl)methyl]cyclopentane-1-carboxamide is sourced from PubChem (CID 55961278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).