N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide

C13H22N2O3S — CID 92583840

IUPACN-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H22N2O3S/c1-10-5-3-4-6-12(10)14-13(16)11-7-8-15(9-11)19(2,17)18/h7,10,12H,3-6,8-9H2,1-2H3,(H,14,16)/t10-,12-/m1/s1
InChIKeyGKHUOBDFRYDDAG-ZYHUDNBSSA-N
MW286.40 g/mol
LogP0.88
Rot. Bonds3

About N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide

N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide (PubChem CID 92583840) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide.

Molecular Properties

Compound NameN-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide
PubChem CID92583840
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide
SMILESC[C@@H]1CCCC[C@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1
InChIInChI=1S/C13H22N2O3S/c1-10-5-3-4-6-12(10)14-13(16)11-7-8-15(9-11)19(2,17)18/h7,10,12H,3-6,8-9H2,1-2H3,(H,14,16)/t10-,12-/m1/s1
InChIKeyGKHUOBDFRYDDAG-ZYHUDNBSSA-N
XLogP0.88
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide?
The IUPAC name of N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide (CID 92583840) is N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide.
What is the SMILES notation for N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide?
The canonical SMILES for N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide is C[C@@H]1CCCC[C@H]1NC(=O)C1=CCN(S(C)(=O)=O)C1.
What is the InChIKey of N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide?
The InChIKey is GKHUOBDFRYDDAG-ZYHUDNBSSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-10-5-3-4-6-12(10)14-13(16)11-7-8-15(9-11)19(2,17)18/h7,10,12H,3-6,8-9H2,1-2H3,(H,14,16)/t10-,12-/m1/s1.
What are the key properties of N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide?
N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide has a molecular weight of 286.40 g/mol, XLogP of 0.88, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,2R)-2-methylcyclohexyl]-1-methylsulfonyl-2,5-dihydropyrrole-3-carboxamide is sourced from PubChem (CID 92583840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).