1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one

C19H25NO3S — CID 14510074

IUPAC1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H25NO3S/c1-3-4-5-6-7-8-19(21)17-13-14-20(15-17)24(22,23)18-11-9-16(2)10-12-18/h9-15H,3-8H2,1-2H3
InChIKeyBNMDXOQSSVKGTI-UHFFFAOYSA-N
MW347.48 g/mol
LogP4.58
Rot. Bonds9

About 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one

1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one (PubChem CID 14510074) has the molecular formula C19H25NO3S and a molecular weight of 347.48 g/mol. Its IUPAC name is 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one.

Molecular Properties

Compound Name1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
PubChem CID14510074
Molecular FormulaC19H25NO3S
Molecular Weight347.48 g/mol
Exact Mass347.16
IUPAC Name1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one
SMILESCCCCCCCC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C19H25NO3S/c1-3-4-5-6-7-8-19(21)17-13-14-20(15-17)24(22,23)18-11-9-16(2)10-12-18/h9-15H,3-8H2,1-2H3
InChIKeyBNMDXOQSSVKGTI-UHFFFAOYSA-N
XLogP4.58
TPSA56.14 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one
CID 13451139
1-(1-benzylsulfonylpyrrol-3-yl)octan-1-one
CID 141182090
5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid
CID 122705238
4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
CID 2764521
3-[ethyl-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]amino]propanoic acid
CID 119191230
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-(1,3-thiazol-2-yl)ethanone
CID 58217503
1-(4-methylsulfonylphenyl)octan-1-one
CID 86016646
[1-[1-(benzenesulfonyl)pyrrol-3-yl]ethylideneamino] hexanoate
CID 2800100
tert-butyl N-methyl-N-[2-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-2-oxoethyl]carbamate
CID 90358865
[(4-heptanoylphenyl)-bis(4-methylphenyl)-λ4-sulfanyl] trifluoromethanesulfonate
CID 87103370
3-buta-1,3-dien-2-yl-1-(4-methylphenyl)sulfonylpyrrole
CID 139226054
[1-(4-methylphenyl)sulfonylpyrrol-3-yl]-thiophen-3-ylmethanone
CID 74888827

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one?
The IUPAC name of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one (CID 14510074) is 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one.
What is the SMILES notation for 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one?
The canonical SMILES for 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one is CCCCCCCC(=O)c1ccn(S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one?
The InChIKey is BNMDXOQSSVKGTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO3S/c1-3-4-5-6-7-8-19(21)17-13-14-20(15-17)24(22,23)18-11-9-16(2)10-12-18/h9-15H,3-8H2,1-2H3.
What are the key properties of 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one?
1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one has a molecular weight of 347.48 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]octan-1-one is sourced from PubChem (CID 14510074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).