[4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone

C22H36N4O3S — CID 20945200

IUPAC[4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone
SMILESCc1[nH]c(C)c(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c1C(=O)N1CCCCC1
InChIInChI=1S/C22H36N4O3S/c1-17-20(22(27)25-11-7-4-8-12-25)21(18(2)23-17)30(28,29)26-15-13-24(14-16-26)19-9-5-3-6-10-19/h19,23H,3-16H2,1-2H3
InChIKeyORFUAXUNOOODMK-UHFFFAOYSA-N
MW436.62 g/mol
LogP2.90
Rot. Bonds4

About [4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone

[4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone (PubChem CID 20945200) has the molecular formula C22H36N4O3S and a molecular weight of 436.62 g/mol. Its IUPAC name is [4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone.

Molecular Properties

Compound Name[4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone
PubChem CID20945200
Molecular FormulaC22H36N4O3S
Molecular Weight436.62 g/mol
Exact Mass436.25
IUPAC Name[4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone
SMILESCc1[nH]c(C)c(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c1C(=O)N1CCCCC1
InChIInChI=1S/C22H36N4O3S/c1-17-20(22(27)25-11-7-4-8-12-25)21(18(2)23-17)30(28,29)26-15-13-24(14-16-26)19-9-5-3-6-10-19/h19,23H,3-16H2,1-2H3
InChIKeyORFUAXUNOOODMK-UHFFFAOYSA-N
XLogP2.90
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.62
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

azepan-1-yl-[1,2,5-trimethyl-4-(4-piperidin-1-ylpiperidin-1-yl)sulfonylpyrrol-3-yl]methanone
CID 20945680
1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(4-fluorophenyl)piperidine-4-carboxamide
CID 53005822
2,3-dihydroindol-1-yl-[1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidin-4-yl]methanone
CID 53005840
1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-[(5-methylfuran-2-yl)methyl]piperidine-4-carboxamide
CID 53027301
1-[[2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]-N-(3-ethylphenyl)piperidine-4-carboxamide
CID 53027296
N-(2,5-difluorophenyl)-1-[[2,5-dimethyl-4-(pyrrolidine-1-carbonyl)-1H-pyrrol-3-yl]sulfonyl]piperidine-4-carboxamide
CID 53005811
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
CID 53059519
ethyl 4-[4-(cyclohexylcarbamoyl)piperidin-1-yl]sulfonyl-2,5-dimethyl-1H-pyrrole-3-carboxylate
CID 20938243
propan-2-yl 5-(4-cyclopentylpiperazine-1-carbonyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 134020604
1-(4-cyclohexylpiperazin-1-yl)-2-[1-(3,4,5-trimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]ethanone
CID 46330451
N-(2-fluorophenyl)-2,5-dimethyl-4-(piperidine-1-carbonyl)-1H-pyrrole-3-sulfonamide
CID 20945185

Frequently Asked Questions

What is the IUPAC name of [4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone?
The IUPAC name of [4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone (CID 20945200) is [4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone.
What is the SMILES notation for [4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone?
The canonical SMILES for [4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone is Cc1[nH]c(C)c(S(=O)(=O)N2CCN(C3CCCCC3)CC2)c1C(=O)N1CCCCC1.
What is the InChIKey of [4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone?
The InChIKey is ORFUAXUNOOODMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O3S/c1-17-20(22(27)25-11-7-4-8-12-25)21(18(2)23-17)30(28,29)26-15-13-24(14-16-26)19-9-5-3-6-10-19/h19,23H,3-16H2,1-2H3.
What are the key properties of [4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone?
[4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone has a molecular weight of 436.62 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone is sourced from PubChem (CID 20945200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).