N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide

C21H23N3O4S — CID 9466068

IUPACN-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccccc1/C=C/C=N\NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-28-20-9-3-2-7-17(20)8-6-14-22-23-21(25)18-10-12-19(13-11-18)29(26,27)24-15-4-5-16-24/h2-3,6-14H,4-5,15-16H2,1H3,(H,23,25)/b8-6+,22-14-
InChIKeyQYRSIERDIIYMHM-FBGPDXLWSA-N
MW413.50 g/mol
LogP2.91
Rot. Bonds7

About N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide

N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 9466068) has the molecular formula C21H23N3O4S and a molecular weight of 413.50 g/mol. Its IUPAC name is N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID9466068
Molecular FormulaC21H23N3O4S
Molecular Weight413.50 g/mol
Exact Mass413.14
IUPAC NameN-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1ccccc1/C=C/C=N\NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1
InChIInChI=1S/C21H23N3O4S/c1-28-20-9-3-2-7-17(20)8-6-14-22-23-21(25)18-10-12-19(13-11-18)29(26,27)24-15-4-5-16-24/h2-3,6-14H,4-5,15-16H2,1H3,(H,23,25)/b8-6+,22-14-
InChIKeyQYRSIERDIIYMHM-FBGPDXLWSA-N
XLogP2.91
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.50
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-3-morpholin-4-ylsulfonylbenzamide
CID 41320212
3-(2-methoxyphenyl)-N-(4-piperidin-1-ylsulfonylphenyl)prop-2-enamide
CID 4506725
3-(2-methoxyphenyl)-N-[(4-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]prop-2-enamide
CID 4650029
N-[(Z)-pyridin-2-ylmethylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465847
4-(4-formylpiperazin-1-yl)sulfonyl-N-(2-methoxyphenyl)benzamide
CID 19258158
N-[(3,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589241
3-(2-ethoxyphenyl)-1-(4-pyrrolidin-1-ylsulfonylphenyl)prop-2-en-1-one
CID 3465136
N-[(2R)-2-(2-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 41187538
N-[(2,4-dimethoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2589258
4-methoxy-N-[(Z)-1-(4-piperidin-1-ylsulfonylphenyl)ethylideneamino]benzamide
CID 9359416
N-[(4-hydroxy-3-methoxyphenyl)methylideneamino]-3-piperidin-1-ylsulfonylbenzamide
CID 2589477
N-[(Z)-(3-fluoro-4-methoxyphenyl)methylideneamino]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 8972352

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide (CID 9466068) is N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide is COc1ccccc1/C=C/C=N\NC(=O)c1ccc(S(=O)(=O)N2CCCC2)cc1.
What is the InChIKey of N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is QYRSIERDIIYMHM-FBGPDXLWSA-N. The full InChI is InChI=1S/C21H23N3O4S/c1-28-20-9-3-2-7-17(20)8-6-14-22-23-21(25)18-10-12-19(13-11-18)29(26,27)24-15-4-5-16-24/h2-3,6-14H,4-5,15-16H2,1H3,(H,23,25)/b8-6+,22-14-.
What are the key properties of N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide?
N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 413.50 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-[(E)-3-(2-methoxyphenyl)prop-2-enylidene]amino]-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 9466068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).