(4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

C20H22N4O3S — CID 24749583

IUPAC(4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)[C@H](C)C2)cc1
InChIInChI=1S/C20H22N4O3S/c1-14-5-7-16(8-6-14)20(25)23-10-11-24(15(2)13-23)28(26,27)18-12-22-19-17(18)4-3-9-21-19/h3-9,12,15H,10-11,13H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyNHMZZPYSOHOZKU-OAHLLOKOSA-N
MW398.49 g/mol
LogP2.41
Rot. Bonds3

About (4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone

(4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (PubChem CID 24749583) has the molecular formula C20H22N4O3S and a molecular weight of 398.49 g/mol. Its IUPAC name is (4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
PubChem CID24749583
Molecular FormulaC20H22N4O3S
Molecular Weight398.49 g/mol
Exact Mass398.14
IUPAC Name(4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone
SMILESCc1ccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)[C@H](C)C2)cc1
InChIInChI=1S/C20H22N4O3S/c1-14-5-7-16(8-6-14)20(25)23-10-11-24(15(2)13-23)28(26,27)18-12-22-19-17(18)4-3-9-21-19/h3-9,12,15H,10-11,13H2,1-2H3,(H,21,22)/t15-/m1/s1
InChIKeyNHMZZPYSOHOZKU-OAHLLOKOSA-N
XLogP2.41
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.49
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The IUPAC name of (4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone (CID 24749583) is (4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is Cc1ccc(C(=O)N2CCN(S(=O)(=O)c3c[nH]c4ncccc34)[C@H](C)C2)cc1.
What is the InChIKey of (4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
The InChIKey is NHMZZPYSOHOZKU-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H22N4O3S/c1-14-5-7-16(8-6-14)20(25)23-10-11-24(15(2)13-23)28(26,27)18-12-22-19-17(18)4-3-9-21-19/h3-9,12,15H,10-11,13H2,1-2H3,(H,21,22)/t15-/m1/s1.
What are the key properties of (4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone?
(4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone has a molecular weight of 398.49 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methylphenyl)-[(3R)-3-methyl-4-(1H-pyrrolo[2,3-b]pyridin-3-ylsulfonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 24749583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).