(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine

C16H21NO2S — CID 134847900

IUPAC(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\C3CC3)C(C)C2)cc1
InChIInChI=1S/C16H21NO2S/c1-12-3-7-16(8-4-12)20(18,19)17-10-13(2)15(11-17)9-14-5-6-14/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3/b15-9+
InChIKeyCHRBMHIABSWQNA-OQLLNIDSSA-N
MW291.42 g/mol
LogP2.97
Rot. Bonds3

About (3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine

(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine (PubChem CID 134847900) has the molecular formula C16H21NO2S and a molecular weight of 291.42 g/mol. Its IUPAC name is (3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine.

Molecular Properties

Compound Name(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
PubChem CID134847900
Molecular FormulaC16H21NO2S
Molecular Weight291.42 g/mol
Exact Mass291.13
IUPAC Name(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
SMILESCc1ccc(S(=O)(=O)N2C/C(=C\C3CC3)C(C)C2)cc1
InChIInChI=1S/C16H21NO2S/c1-12-3-7-16(8-4-12)20(18,19)17-10-13(2)15(11-17)9-14-5-6-14/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3/b15-9+
InChIKeyCHRBMHIABSWQNA-OQLLNIDSSA-N
XLogP2.97
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.42
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3Z)-3-ethylidene-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine
CID 102470768
(4Z)-3-methyl-1-(4-methylphenyl)sulfonyl-4-(thiophen-2-ylmethylidene)pyrrolidine
CID 134949063
triethoxy-[(E)-[4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]methyl]silane
CID 102470760
5-methyl-1-(4-methylphenyl)sulfonylpiperidin-3-one
CID 13015124
(3Z)-3-benzylidene-5-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-one
CID 177418020
(2E)-2-[(4S)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidin-3-ylidene]-1,2-diphenylethanone
CID 155930859
3,5-dimethyl-1-(4-methylphenyl)sulfonylpiperidine
CID 3769436
5-(benzenesulfonyl)-3-methyl-1-(4-methylphenyl)sulfonyl-4-[(E)-2-phenylethenyl]-3,6-dihydro-2H-pyridine
CID 102187809
2-[(4Z)-4-benzylidene-1-(4-methylphenyl)sulfonylpyrrolidin-3-yl]propan-2-ol
CID 101490249
4-bromo-1-(4-methylphenyl)sulfonylpyrrolidin-3-one;ethane
CID 143616504
(1E,8E)-6,13-bis-(4-methylphenyl)sulfonyl-6,13-diazatricyclo[9.3.0.04,8]tetradeca-1,8-diene
CID 12983128
(3S)-3-methyl-1-(4-methylphenyl)sulfonylpiperidine
CID 668967

Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The IUPAC name of (3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine (CID 134847900) is (3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine.
What is the SMILES notation for (3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The canonical SMILES for (3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine is Cc1ccc(S(=O)(=O)N2C/C(=C\C3CC3)C(C)C2)cc1.
What is the InChIKey of (3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
The InChIKey is CHRBMHIABSWQNA-OQLLNIDSSA-N. The full InChI is InChI=1S/C16H21NO2S/c1-12-3-7-16(8-4-12)20(18,19)17-10-13(2)15(11-17)9-14-5-6-14/h3-4,7-9,13-14H,5-6,10-11H2,1-2H3/b15-9+.
What are the key properties of (3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine?
(3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine has a molecular weight of 291.42 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(cyclopropylmethylidene)-4-methyl-1-(4-methylphenyl)sulfonylpyrrolidine is sourced from PubChem (CID 134847900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).