ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate

C21H33N3O5S — CID 20938255

IUPACethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC(C)CC2)CC1
InChIInChI=1S/C21H33N3O5S/c1-5-29-21(26)18-15(3)22-16(4)19(18)30(27,28)24-12-8-17(9-13-24)20(25)23-10-6-14(2)7-11-23/h14,17,22H,5-13H2,1-4H3
InChIKeyVLTWQZARTTZFDO-UHFFFAOYSA-N
MW439.58 g/mol
LogP2.47
Rot. Bonds5

About ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate

ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate (PubChem CID 20938255) has the molecular formula C21H33N3O5S and a molecular weight of 439.58 g/mol. Its IUPAC name is ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
PubChem CID20938255
Molecular FormulaC21H33N3O5S
Molecular Weight439.58 g/mol
Exact Mass439.21
IUPAC Nameethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC(C)CC2)CC1
InChIInChI=1S/C21H33N3O5S/c1-5-29-21(26)18-15(3)22-16(4)19(18)30(27,28)24-12-8-17(9-13-24)20(25)23-10-6-14(2)7-11-23/h14,17,22H,5-13H2,1-4H3
InChIKeyVLTWQZARTTZFDO-UHFFFAOYSA-N
XLogP2.47
TPSA99.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.58
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate with MolForge

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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-(2-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-3-carboxylate
CID 53298960
ethyl 4-[4-[(3,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938261
ethyl 4-[4-[(2,4-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938257
ethyl 2,5-dimethyl-4-[4-(pyridin-3-ylmethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 53007373
ethyl 4-[4-[(2-methoxyphenyl)methylcarbamoyl]piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938268
ethyl 4-(4-methylpiperidine-1-carbonyl)piperidine-1-carboxylate
CID 113003136
ethyl 2,5-dimethyl-4-[4-(2-thiophen-2-ylethylcarbamoyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938294
ethyl 4-[3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 46336052
ethyl 2,5-dimethyl-4-[4-[(6-methyl-1,3-benzothiazol-2-yl)carbamoyl]piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 53094671
(4-methylpiperidin-1-yl)-[1-(2,4,6-trichlorophenyl)sulfonylpiperidin-4-yl]methanone
CID 55873374
ethyl 4-[4-(furan-2-carbonyl)piperazin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938480

Frequently Asked Questions

What is the IUPAC name of ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate (CID 20938255) is ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C)c1S(=O)(=O)N1CCC(C(=O)N2CCC(C)CC2)CC1.
What is the InChIKey of ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
The InChIKey is VLTWQZARTTZFDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O5S/c1-5-29-21(26)18-15(3)22-16(4)19(18)30(27,28)24-12-8-17(9-13-24)20(25)23-10-6-14(2)7-11-23/h14,17,22H,5-13H2,1-4H3.
What are the key properties of ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate?
ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate has a molecular weight of 439.58 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 20938255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).