3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide

C23H27N3O5S — CID 55768127

IUPAC3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O5S/c1-5-7-16-14-17(15-20(30-3)22(16)31-4)23(27)24-18-9-11-19(12-10-18)32(28,29)25-21-8-6-13-26(21)2/h5,9-12,14-15H,1,6-8,13H2,2-4H3,(H,24,27)/b25-21-
InChIKeyMVJQQJDVAOQDDD-DAFNUICNSA-N
MW457.55 g/mol
LogP3.50
Rot. Bonds8

About 3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide

3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide (PubChem CID 55768127) has the molecular formula C23H27N3O5S and a molecular weight of 457.55 g/mol. Its IUPAC name is 3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide.

Molecular Properties

Compound Name3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide
PubChem CID55768127
Molecular FormulaC23H27N3O5S
Molecular Weight457.55 g/mol
Exact Mass457.17
IUPAC Name3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide
SMILESC=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc(OC)c1OC
InChIInChI=1S/C23H27N3O5S/c1-5-7-16-14-17(15-20(30-3)22(16)31-4)23(27)24-18-9-11-19(12-10-18)32(28,29)25-21-8-6-13-26(21)2/h5,9-12,14-15H,1,6-8,13H2,2-4H3,(H,24,27)/b25-21-
InChIKeyMVJQQJDVAOQDDD-DAFNUICNSA-N
XLogP3.50
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.55
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27009589
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55766458
5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55968841
4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
4-methoxy-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]butanamide
CID 55801729
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-methoxy-3-prop-2-enylbenzamide
CID 21368139
N-(4-ethoxy-3-piperidin-1-ylsulfonylphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27896838
N-(3-chloro-4-methoxyphenyl)-3,4-dimethoxy-5-prop-2-enylbenzamide
CID 27256082
5-chloro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-6-propan-2-yloxypyridine-3-carboxamide
CID 55882356
5-chloro-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55801663

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide?
The IUPAC name of 3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide (CID 55768127) is 3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide.
What is the SMILES notation for 3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide?
The canonical SMILES for 3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide is C=CCc1cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc(OC)c1OC.
What is the InChIKey of 3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide?
The InChIKey is MVJQQJDVAOQDDD-DAFNUICNSA-N. The full InChI is InChI=1S/C23H27N3O5S/c1-5-7-16-14-17(15-20(30-3)22(16)31-4)23(27)24-18-9-11-19(12-10-18)32(28,29)25-21-8-6-13-26(21)2/h5,9-12,14-15H,1,6-8,13H2,2-4H3,(H,24,27)/b25-21-.
What are the key properties of 3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide?
3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide has a molecular weight of 457.55 g/mol, XLogP of 3.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide is sourced from PubChem (CID 55768127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).