ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate

C22H35N3O5S — CID 53094688

IUPACethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)c(C)n(C)c1C
InChIInChI=1S/C22H35N3O5S/c1-5-30-22(27)19-15(2)24(4)16(3)20(19)31(28,29)25-13-11-17(12-14-25)21(26)23-18-9-7-6-8-10-18/h17-18H,5-14H2,1-4H3,(H,23,26)
InChIKeyQVBOKLMALHRXKI-UHFFFAOYSA-N
MW453.61 g/mol
LogP2.67
Rot. Bonds6

About ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate

ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (PubChem CID 53094688) has the molecular formula C22H35N3O5S and a molecular weight of 453.61 g/mol. Its IUPAC name is ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
PubChem CID53094688
Molecular FormulaC22H35N3O5S
Molecular Weight453.61 g/mol
Exact Mass453.23
IUPAC Nameethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
SMILESCCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)c(C)n(C)c1C
InChIInChI=1S/C22H35N3O5S/c1-5-30-22(27)19-15(2)24(4)16(3)20(19)31(28,29)25-13-11-17(12-14-25)21(26)23-18-9-7-6-8-10-18/h17-18H,5-14H2,1-4H3,(H,23,26)
InChIKeyQVBOKLMALHRXKI-UHFFFAOYSA-N
XLogP2.67
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.61
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 4-[4-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094690
ethyl 4-[(3S)-3-(cycloheptylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 92502384
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938243
ethyl 1,2,5-trimethyl-4-pyrrolidin-1-ylsulfonylpyrrole-3-carboxylate
CID 20927282
ethyl 4-[4-[(3,5-dimethylphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094704
ethyl 1,2,5-trimethyl-4-[4-[[(2R)-oxolan-2-yl]methylcarbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 95075789
ethyl 4-[4-(benzylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53094717
ethyl 1,2,5-trimethyl-4-[4-[(4-methyl-2-pyridinyl)carbamoyl]piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53009421
ethyl 4-[(3S)-3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 92502458
ethyl 4-[3-(cyclopentylcarbamoyl)piperidin-1-yl]sulfonyl-1-ethyl-2,5-dimethylpyrrole-3-carboxylate
CID 22586094
ethyl 4-[4-[(3,5-dimethoxyphenyl)carbamoyl]piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate
CID 53009416
ethyl 1,2,5-trimethyl-4-[4-(5,6,7,8-tetrahydronaphthalen-1-ylcarbamoyl)piperidin-1-yl]sulfonylpyrrole-3-carboxylate
CID 53009431

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The IUPAC name of ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate (CID 53094688) is ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate.
What is the SMILES notation for ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The canonical SMILES for ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is CCOC(=O)c1c(S(=O)(=O)N2CCC(C(=O)NC3CCCCC3)CC2)c(C)n(C)c1C.
What is the InChIKey of ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
The InChIKey is QVBOKLMALHRXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O5S/c1-5-30-22(27)19-15(2)24(4)16(3)20(19)31(28,29)25-13-11-17(12-14-25)21(26)23-18-9-7-6-8-10-18/h17-18H,5-14H2,1-4H3,(H,23,26).
What are the key properties of ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate?
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate has a molecular weight of 453.61 g/mol, XLogP of 2.67, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-1,2,5-trimethylpyrrole-3-carboxylate is sourced from PubChem (CID 53094688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).