2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one

C25H25NO5S2 — CID 10028256

IUPAC2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one
SMILESCC(/C(=C\S(=O)(=O)c1ccccc1)c1ccn(S(=O)(=O)c2ccccc2)c1)C1CCCC1=O
InChIInChI=1S/C25H25NO5S2/c1-19(23-13-8-14-25(23)27)24(18-32(28,29)21-9-4-2-5-10-21)20-15-16-26(17-20)33(30,31)22-11-6-3-7-12-22/h2-7,9-12,15-19,23H,8,13-14H2,1H3/b24-18+
InChIKeyAOEXNHBIOOINFJ-HKOYGPOVSA-N
MW483.61 g/mol
LogP4.55
Rot. Bonds7

About 2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one

2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one (PubChem CID 10028256) has the molecular formula C25H25NO5S2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one.

Molecular Properties

Compound Name2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one
PubChem CID10028256
Molecular FormulaC25H25NO5S2
Molecular Weight483.61 g/mol
Exact Mass483.12
IUPAC Name2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one
SMILESCC(/C(=C\S(=O)(=O)c1ccccc1)c1ccn(S(=O)(=O)c2ccccc2)c1)C1CCCC1=O
InChIInChI=1S/C25H25NO5S2/c1-19(23-13-8-14-25(23)27)24(18-32(28,29)21-9-4-2-5-10-21)20-15-16-26(17-20)33(30,31)22-11-6-3-7-12-22/h2-7,9-12,15-19,23H,8,13-14H2,1H3/b24-18+
InChIKeyAOEXNHBIOOINFJ-HKOYGPOVSA-N
XLogP4.55
TPSA90.28 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-[1-(benzenesulfonyl)pyrrol-3-yl]-2-(2-methylidenecyclopentyl)-3-oxopropanoate
CID 10340168
1-(benzenesulfonyl)pyrrole-3-carboxylic acid;2-methylbenzene-1,3-dicarboxylic acid
CID 174568376
1-[1-(benzenesulfonyl)pyrrol-3-yl]sulfonylpiperidine
CID 17247641
(2S)-2-[(R)-[1-(benzenesulfonyl)-2-methylindol-3-yl]-hydroxymethyl]cyclohexan-1-one
CID 102109918
(2S)-2-[(R)-[1-(benzenesulfonyl)indol-3-yl]-hydroxymethyl]cycloheptan-1-one
CID 102109922
4-[1-(benzenesulfonyl)pyrrol-3-yl]-4-oxobutanoic acid
CID 2764521
(2S)-2-[(R)-[1-(benzenesulfonyl)-5-methoxyindol-3-yl]-hydroxymethyl]cyclohexan-1-one
CID 102109920
(2R,5R)-1-(benzenesulfonyl)-2-methyl-5-phenylpyrrolidine
CID 59100228
1-[1-(benzenesulfonyl)pyrrol-3-yl]hexadecan-1-one
CID 13451139
5-[1-(benzenesulfonyl)pyrrol-3-yl]-5-oxopentanoic acid
CID 122705238
2-[1-(benzenesulfonyl)piperidin-2-yl]cyclopentan-1-one
CID 79535712
3-[1-(benzenesulfonyl)pyrrol-3-yl]-1-(1,3-dioxan-2-yl)-4-methylpentan-3-ol
CID 69187200

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one?
The IUPAC name of 2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one (CID 10028256) is 2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one.
What is the SMILES notation for 2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one?
The canonical SMILES for 2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one is CC(/C(=C\S(=O)(=O)c1ccccc1)c1ccn(S(=O)(=O)c2ccccc2)c1)C1CCCC1=O.
What is the InChIKey of 2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one?
The InChIKey is AOEXNHBIOOINFJ-HKOYGPOVSA-N. The full InChI is InChI=1S/C25H25NO5S2/c1-19(23-13-8-14-25(23)27)24(18-32(28,29)21-9-4-2-5-10-21)20-15-16-26(17-20)33(30,31)22-11-6-3-7-12-22/h2-7,9-12,15-19,23H,8,13-14H2,1H3/b24-18+.
What are the key properties of 2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one?
2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one has a molecular weight of 483.61 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-(benzenesulfonyl)-3-[1-(benzenesulfonyl)pyrrol-3-yl]but-3-en-2-yl]cyclopentan-1-one is sourced from PubChem (CID 10028256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).