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

C17H27N3O3S — CID 53059519

IUPAC[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1[nH]c(C(=O)N2CCCC2)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C17H27N3O3S/c1-12-6-10-20(11-7-12)24(22,23)16-13(2)15(18-14(16)3)17(21)19-8-4-5-9-19/h12,18H,4-11H2,1-3H3
InChIKeySMKMUDOQVYZWJC-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.29
Rot. Bonds3

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

[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (PubChem CID 53059519) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
PubChem CID53059519
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone
SMILESCc1[nH]c(C(=O)N2CCCC2)c(C)c1S(=O)(=O)N1CCC(C)CC1
InChIInChI=1S/C17H27N3O3S/c1-12-6-10-20(11-7-12)24(22,23)16-13(2)15(18-14(16)3)17(21)19-8-4-5-9-19/h12,18H,4-11H2,1-3H3
InChIKeySMKMUDOQVYZWJC-UHFFFAOYSA-N
XLogP2.29
TPSA73.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 53005314
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-ylsulfonyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 115559204
(3,5-dimethyl-4-pyrrolidin-1-ylsulfonyl-1H-pyrrol-2-yl)-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 53059424
4-[3-(aminomethyl)pyrrolidin-1-yl]sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81423390
N-(4-chloro-2-fluorophenyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
CID 53059552
azocan-1-yl-[3,4-dimethyl-5-(4-methylpiperidin-1-yl)sulfonylphenyl]methanone
CID 55382126
azepan-1-yl-[3,5,6-trimethyl-7-(4-methylpiperidin-1-yl)sulfonyl-1-benzofuran-2-yl]methanone
CID 53105341
ethyl 2,5-dimethyl-4-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]sulfonyl-1H-pyrrole-3-carboxylate
CID 20938255
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrole-2-carboxamide
CID 53059518
4-(2,6-dimethylthiomorpholin-4-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylic acid
CID 81435905
[4-(4-cyclohexylpiperazin-1-yl)sulfonyl-2,5-dimethyl-1H-pyrrol-3-yl]-piperidin-1-ylmethanone
CID 20945200
ethyl 4-(3-aminopyrrolidin-1-yl)sulfonyl-3,5-dimethyl-1H-pyrrole-2-carboxylate;hydrochloride
CID 119971724

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone (CID 53059519) is [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is Cc1[nH]c(C(=O)N2CCCC2)c(C)c1S(=O)(=O)N1CCC(C)CC1.
What is the InChIKey of [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is SMKMUDOQVYZWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-12-6-10-20(11-7-12)24(22,23)16-13(2)15(18-14(16)3)17(21)19-8-4-5-9-19/h12,18H,4-11H2,1-3H3.
What are the key properties of [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone?
[3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 353.49 g/mol, XLogP of 2.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-(4-methylpiperidin-1-yl)sulfonyl-1H-pyrrol-2-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 53059519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).