4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide

C21H23ClN4O6S — CID 55766458

IUPAC4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C21H23ClN4O6S/c1-26-9-3-4-19(26)25-33(29,30)15-7-5-14(6-8-15)24-21(28)13-10-16(22)20(17(11-13)31-2)32-12-18(23)27/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,23,27)(H,24,28)/b25-19-
InChIKeyZATYDWZRZXHMTE-PLRJNAJWSA-N
MW494.96 g/mol
LogP2.28
Rot. Bonds8

About 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide

4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (PubChem CID 55766458) has the molecular formula C21H23ClN4O6S and a molecular weight of 494.96 g/mol. Its IUPAC name is 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
PubChem CID55766458
Molecular FormulaC21H23ClN4O6S
Molecular Weight494.96 g/mol
Exact Mass494.10
IUPAC Name4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCOc1cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc(Cl)c1OCC(N)=O
InChIInChI=1S/C21H23ClN4O6S/c1-26-9-3-4-19(26)25-33(29,30)15-7-5-14(6-8-15)24-21(28)13-10-16(22)20(17(11-13)31-2)32-12-18(23)27/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,23,27)(H,24,28)/b25-19-
InChIKeyZATYDWZRZXHMTE-PLRJNAJWSA-N
XLogP2.28
TPSA140.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.96
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3,4-dimethoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-prop-2-enylbenzamide
CID 55768127
5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-2,3-dihydro-1,4-benzodioxine-7-carboxamide
CID 55968841
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
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
2-chloro-4,5-difluoro-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956833
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-(2,2,2-trifluoroethoxy)phenyl]benzamide
CID 55492038
4-(2-amino-2-oxoethoxy)-N-[4-(3-amino-3-oxopropoxy)phenyl]-3-chloro-5-methoxybenzamide
CID 55840241
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-(propylcarbamoyl)phenyl]benzamide
CID 55893304
4-(2-amino-2-oxoethoxy)-3-chloro-N-[4-(2-chlorophenoxy)phenyl]-5-methoxybenzamide
CID 24612595

Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The IUPAC name of 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (CID 55766458) is 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.
What is the SMILES notation for 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The canonical SMILES for 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is COc1cc(C(=O)Nc2ccc(S(=O)(=O)/N=C3/CCCN3C)cc2)cc(Cl)c1OCC(N)=O.
What is the InChIKey of 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The InChIKey is ZATYDWZRZXHMTE-PLRJNAJWSA-N. The full InChI is InChI=1S/C21H23ClN4O6S/c1-26-9-3-4-19(26)25-33(29,30)15-7-5-14(6-8-15)24-21(28)13-10-16(22)20(17(11-13)31-2)32-12-18(23)27/h5-8,10-11H,3-4,9,12H2,1-2H3,(H2,23,27)(H,24,28)/b25-19-.
What are the key properties of 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide has a molecular weight of 494.96 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-2-oxoethoxy)-3-chloro-5-methoxy-N-[4-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is sourced from PubChem (CID 55766458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).