2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone

C19H18N2O3S — CID 159309163

IUPAC2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone
SMILESCc1cccc(C(=O)Cc2ccn(S(=O)(=O)Cc3ccccc3)c2)n1
InChIInChI=1S/C19H18N2O3S/c1-15-6-5-9-18(20-15)19(22)12-17-10-11-21(13-17)25(23,24)14-16-7-3-2-4-8-16/h2-11,13H,12,14H2,1H3
InChIKeyTXNNSFWQEIPPLN-UHFFFAOYSA-N
MW354.43 g/mol
LogP3.00
Rot. Bonds6

About 2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone

2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone (PubChem CID 159309163) has the molecular formula C19H18N2O3S and a molecular weight of 354.43 g/mol. Its IUPAC name is 2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone.

Molecular Properties

Compound Name2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone
PubChem CID159309163
Molecular FormulaC19H18N2O3S
Molecular Weight354.43 g/mol
Exact Mass354.10
IUPAC Name2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone
SMILESCc1cccc(C(=O)Cc2ccn(S(=O)(=O)Cc3ccccc3)c2)n1
InChIInChI=1S/C19H18N2O3S/c1-15-6-5-9-18(20-15)19(22)12-17-10-11-21(13-17)25(23,24)14-16-7-3-2-4-8-16/h2-11,13H,12,14H2,1H3
InChIKeyTXNNSFWQEIPPLN-UHFFFAOYSA-N
XLogP3.00
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.43
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone?
The IUPAC name of 2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone (CID 159309163) is 2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone.
What is the SMILES notation for 2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone?
The canonical SMILES for 2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone is Cc1cccc(C(=O)Cc2ccn(S(=O)(=O)Cc3ccccc3)c2)n1.
What is the InChIKey of 2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone?
The InChIKey is TXNNSFWQEIPPLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3S/c1-15-6-5-9-18(20-15)19(22)12-17-10-11-21(13-17)25(23,24)14-16-7-3-2-4-8-16/h2-11,13H,12,14H2,1H3.
What are the key properties of 2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone?
2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone has a molecular weight of 354.43 g/mol, XLogP of 3.00, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-benzylsulfonylpyrrol-3-yl)-1-(6-methyl-2-pyridinyl)ethanone is sourced from PubChem (CID 159309163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).