ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate

C15H24N2O4S — CID 53298960

IUPACethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C15H24N2O4S/c1-5-21-15(18)13-11(3)16-12(4)14(13)22(19,20)17-9-7-6-8-10(17)2/h10,16H,5-9H2,1-4H3
InChIKeySMEAHVMPJQAUAF-UHFFFAOYSA-N
MW328.43 g/mol
LogP2.37
Rot. Bonds4

About ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate (PubChem CID 53298960) has the molecular formula C15H24N2O4S and a molecular weight of 328.43 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate
PubChem CID53298960
Molecular FormulaC15H24N2O4S
Molecular Weight328.43 g/mol
Exact Mass328.15
IUPAC Nameethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCCC1C
InChIInChI=1S/C15H24N2O4S/c1-5-21-15(18)13-11(3)16-12(4)14(13)22(19,20)17-9-7-6-8-10(17)2/h10,16H,5-9H2,1-4H3
InChIKeySMEAHVMPJQAUAF-UHFFFAOYSA-N
XLogP2.37
TPSA79.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938243
ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938255
ethyl 4-(3,4-dihydro-2H-quinolin-1-ylsulfonyl)-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20923333
ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938261
ethyl 2,5-dimethyl-4-[3-[(3-methylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938336
ethyl 4-[4-[(2,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938257
ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 46336052
5-methyl-3-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylic acid
CID 62032946
ethyl 4-[3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938297
ethyl 4-[(3S)-3-[(2,4-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 92502015
ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938268
ethyl 4-[(3S)-3-(2,3-dihydro-1,4-benzodioxin-6-ylcarbamoyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 92502025

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate (CID 53298960) is ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCCCC1C.
What is the InChIKey of ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate?
The InChIKey is SMEAHVMPJQAUAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O4S/c1-5-21-15(18)13-11(3)16-12(4)14(13)22(19,20)17-9-7-6-8-10(17)2/h10,16H,5-9H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate has a molecular weight of 328.43 g/mol, XLogP of 2.37, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53298960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).