(E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal

C21H29NO3S — CID 177441169

IUPAC(E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal
SMILESCCCCCC/C=C1/C(/C=C/C=O)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO3S/c1-3-4-5-6-7-10-21-19(9-8-17-23)15-16-22(21)26(24,25)20-13-11-18(2)12-14-20/h8-14,17,19H,3-7,15-16H2,1-2H3/b9-8+,21-10-
InChIKeyXUUULTOEFHHQDT-VSWATVGFSA-N
MW375.53 g/mol
LogP4.62
Rot. Bonds9

About (E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal

(E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal (PubChem CID 177441169) has the molecular formula C21H29NO3S and a molecular weight of 375.53 g/mol. Its IUPAC name is (E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal.

Molecular Properties

Compound Name(E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal
PubChem CID177441169
Molecular FormulaC21H29NO3S
Molecular Weight375.53 g/mol
Exact Mass375.19
IUPAC Name(E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal
SMILESCCCCCC/C=C1/C(/C=C/C=O)CCN1S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H29NO3S/c1-3-4-5-6-7-10-21-19(9-8-17-23)15-16-22(21)26(24,25)20-13-11-18(2)12-14-20/h8-14,17,19H,3-7,15-16H2,1-2H3/b9-8+,21-10-
InChIKeyXUUULTOEFHHQDT-VSWATVGFSA-N
XLogP4.62
TPSA54.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.53
LogP ≤ 54.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4E)-4-heptylidene-5-methyl-1-(4-methylphenyl)sulfonyl-3,5-dihydro-2H-azepine
CID 134933788
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CID 102434478
(2S)-2-hexyl-1-(4-methylphenyl)sulfonylaziridine
CID 102355352
(2R)-1-(4-methylphenyl)sulfonyl-2-octylaziridine
CID 95240344
(2R)-2-butyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 101030218
(E)-3-[1-(4-butoxyphenyl)sulfonyl-5-methoxy-2,3-dihydroindol-3-yl]prop-2-enal
CID 89211460
1-[(E)-dec-1-enyl]sulfonyl-4-methylbenzene
CID 12578443
2-butyl-1-(4-methylphenyl)sulfonylpiperidine
CID 177451088
(6Z)-7-butyl-1-(4-methylphenyl)sulfonyl-4-propan-2-yl-2,3,4,5-tetrahydroazocin-8-one
CID 122209262
1,5-dibutyl-3-(4-methylphenyl)sulfonyl-1,3,5-triazinan-2-one
CID 10642745
(2S,3S,4R)-4-chloro-3-ethyl-2-heptyl-1-(4-methylphenyl)sulfonylpiperidine
CID 45258573
1-[1-(4-methylphenyl)sulfonylazetidin-2-yl]non-2-yn-1-one
CID 122373239

Frequently Asked Questions

What is the IUPAC name of (E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal?
The IUPAC name of (E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal (CID 177441169) is (E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal.
What is the SMILES notation for (E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal?
The canonical SMILES for (E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal is CCCCCC/C=C1/C(/C=C/C=O)CCN1S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal?
The InChIKey is XUUULTOEFHHQDT-VSWATVGFSA-N. The full InChI is InChI=1S/C21H29NO3S/c1-3-4-5-6-7-10-21-19(9-8-17-23)15-16-22(21)26(24,25)20-13-11-18(2)12-14-20/h8-14,17,19H,3-7,15-16H2,1-2H3/b9-8+,21-10-.
What are the key properties of (E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal?
(E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal has a molecular weight of 375.53 g/mol, XLogP of 4.62, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[(2Z)-2-heptylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]prop-2-enal is sourced from PubChem (CID 177441169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).