methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate

C20H21NO5S — CID 10340168

IUPACmethyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate
SMILESC=C1CCCC1C(C(=O)OC)C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H21NO5S/c1-14-7-6-10-17(14)18(20(23)26-2)19(22)15-11-12-21(13-15)27(24,25)16-8-4-3-5-9-16/h3-5,8-9,11-13,17-18H,1,6-7,10H2,2H3
InChIKeyYQFFSMTWJZNWHZ-UHFFFAOYSA-N
MW387.46 g/mol
LogP3.05
Rot. Bonds6

About methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate

methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate (PubChem CID 10340168) has the molecular formula C20H21NO5S and a molecular weight of 387.46 g/mol. Its IUPAC name is methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate
PubChem CID10340168
Molecular FormulaC20H21NO5S
Molecular Weight387.46 g/mol
Exact Mass387.11
IUPAC Namemethyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate
SMILESC=C1CCCC1C(C(=O)OC)C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1
InChIInChI=1S/C20H21NO5S/c1-14-7-6-10-17(14)18(20(23)26-2)19(22)15-11-12-21(13-15)27(24,25)16-8-4-3-5-9-16/h3-5,8-9,11-13,17-18H,1,6-7,10H2,2H3
InChIKeyYQFFSMTWJZNWHZ-UHFFFAOYSA-N
XLogP3.05
TPSA82.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.46
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one
CID 10028256
3-O-tert-butyl 1-O-methyl 2-(2-methylidenecyclopentyl)propanedioate
CID 10264296
1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174568376
4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
CID 2764521
methyl 1-(benzenesulfonyl)pyrrolidine-2-carboxylate
CID 610805
methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(phenylmethoxycarbonylamino)propanoate
CID 10694487
5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid
CID 122705238
1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one
CID 13451139
1-(4-bromophenyl)sulfonylpyrrole-3-carboxylic acid
CID 84608718
[2-methylidene-1-(4-methylphenyl)sulfonylpiperidin-3-yl] benzoate
CID 101154349
(3S)-1-[1-(4-methylphenyl)sulfonylpyrrole-3-carbonyl]piperidine-3-carboxylic acid
CID 119173841
[3-(methylamino)piperidin-1-yl]-[1-(4-methylphenyl)sulfonylpyrrol-3-yl]methanone
CID 119491898

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate?
The IUPAC name of methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate (CID 10340168) is methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate.
What is the SMILES notation for methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate?
The canonical SMILES for methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate is C=C1CCCC1C(C(=O)OC)C(=O)c1ccn(S(=O)(=O)c2ccccc2)c1.
What is the InChIKey of methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate?
The InChIKey is YQFFSMTWJZNWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21NO5S/c1-14-7-6-10-17(14)18(20(23)26-2)19(22)15-11-12-21(13-15)27(24,25)16-8-4-3-5-9-16/h3-5,8-9,11-13,17-18H,1,6-7,10H2,2H3.
What are the key properties of methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate?
methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate has a molecular weight of 387.46 g/mol, XLogP of 3.05, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate is sourced from PubChem (CID 10340168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).