(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone

C21H26N4O3S — CID 60505605

IUPAC(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1
InChIInChI=1S/C21H26N4O3S/c1-17-4-6-18(7-5-17)21(26)24-14-12-23(13-15-24)20-9-8-19(16-22-20)29(27,28)25-10-2-3-11-25/h4-9,16H,2-3,10-15H2,1H3
InChIKeyNOMJZGQREIMMCL-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.14
Rot. Bonds4

About (4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone

(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone (PubChem CID 60505605) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is (4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
PubChem CID60505605
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC Name(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1
InChIInChI=1S/C21H26N4O3S/c1-17-4-6-18(7-5-17)21(26)24-14-12-23(13-15-24)20-9-8-19(16-22-20)29(27,28)25-10-2-3-11-25/h4-9,16H,2-3,10-15H2,1H3
InChIKeyNOMJZGQREIMMCL-UHFFFAOYSA-N
XLogP2.14
TPSA73.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylphenyl)sulfonyl-4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)-1,4-diazepane
CID 16567822
1-[4-(5-piperidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 3000054
(4-pyrrolidin-1-ylsulfonylphenyl)-[4-[5-(trifluoromethyl)-2-pyridinyl]piperazin-1-yl]methanone
CID 26661687
6-[4-(4-methylbenzoyl)piperazin-1-yl]pyridine-3-carboxylic acid
CID 83971599
cyclopentyl-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone
CID 36727474
2-(4-methylphenyl)-1-[4-(5-morpholin-4-ylsulfonyl-2-pyridinyl)piperazin-1-yl]ethanone
CID 24598564
1-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]sulfonylazepane
CID 24606772
(4-imidazo[1,2-b]pyridazin-6-ylpiperazin-1-yl)-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 134310595
N-[(4-methylphenyl)methyl]-1-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperidine-4-carboxamide
CID 133356293
[4-(5-bromopyrimidin-2-yl)piperazin-1-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 46455043
[4-(5-methyl-2-pyridinyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 59676606
(4-methylphenyl)-[1-(4-pyrrolidin-1-ylsulfonylbenzoyl)piperidin-4-yl]methanone
CID 55957097

Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone (CID 60505605) is (4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(c3ccc(S(=O)(=O)N4CCCC4)cn3)CC2)cc1.
What is the InChIKey of (4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone?
The InChIKey is NOMJZGQREIMMCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-17-4-6-18(7-5-17)21(26)24-14-12-23(13-15-24)20-9-8-19(16-22-20)29(27,28)25-10-2-3-11-25/h4-9,16H,2-3,10-15H2,1H3.
What are the key properties of (4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone?
(4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone has a molecular weight of 414.53 g/mol, XLogP of 2.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[4-(5-pyrrolidin-1-ylsulfonyl-2-pyridinyl)piperazin-1-yl]methanone is sourced from PubChem (CID 60505605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).