1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one

C17H19NO4S — CID 71680984

IUPAC1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1cn(S(=O)(=O)c2ccc(C)cc2)cc1CC(C)=O
InChIInChI=1S/C17H19NO4S/c1-12-4-6-17(7-5-12)23(21,22)18-10-15(8-13(2)19)16(11-18)9-14(3)20/h4-7,10-11H,8-9H2,1-3H3
InChIKeyWRLGVCVVISKVQE-UHFFFAOYSA-N
MW333.41 g/mol
LogP2.30
Rot. Bonds6

About 1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one

1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one (PubChem CID 71680984) has the molecular formula C17H19NO4S and a molecular weight of 333.41 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
PubChem CID71680984
Molecular FormulaC17H19NO4S
Molecular Weight333.41 g/mol
Exact Mass333.10
IUPAC Name1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one
SMILESCC(=O)Cc1cn(S(=O)(=O)c2ccc(C)cc2)cc1CC(C)=O
InChIInChI=1S/C17H19NO4S/c1-12-4-6-17(7-5-12)23(21,22)18-10-15(8-13(2)19)16(11-18)9-14(3)20/h4-7,10-11H,8-9H2,1-3H3
InChIKeyWRLGVCVVISKVQE-UHFFFAOYSA-N
XLogP2.30
TPSA73.21 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.41
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[4-(hydroxymethyl)-1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanol
CID 23082148
3-methyl-4-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpyrrole
CID 175313676
3-ethyl-1-(4-methylphenyl)sulfonyl-4-phenylpyrrole
CID 102126932
3-[(4-fluorophenyl)methyl]-4-methyl-1-(4-methylphenyl)sulfonylpyrrole
CID 175313692
(2Z,5Z,8Z)-1,4,7-tris-(4-methylphenyl)sulfonyl-1,4,7-triazonine
CID 12599640
1,4-bis-(4-methylphenyl)sulfonyl-1,4-diazocine
CID 12641448
1-(4-methylphenyl)sulfonylimidazole-4-carboxylic acid
CID 26967023
4-methyl-1-(4-methylphenyl)sulfonylpyrrole-3-carbaldehyde
CID 102335687
7-(4-methylphenyl)sulfonyl-1,5-dihydrotrithiepino[5,6-c]pyrrole
CID 139974761
3-[[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]butanoic acid
CID 119221019
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propan-1-ol
CID 10378883
2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]propanoic acid
CID 10589806

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one (CID 71680984) is 1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one is CC(=O)Cc1cn(S(=O)(=O)c2ccc(C)cc2)cc1CC(C)=O.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one?
The InChIKey is WRLGVCVVISKVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4S/c1-12-4-6-17(7-5-12)23(21,22)18-10-15(8-13(2)19)16(11-18)9-14(3)20/h4-7,10-11H,8-9H2,1-3H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one?
1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one has a molecular weight of 333.41 g/mol, XLogP of 2.30, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonyl-4-(2-oxopropyl)pyrrol-3-yl]propan-2-one is sourced from PubChem (CID 71680984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).