4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide

C27H30ClN3O5S — CID 5113637

IUPAC4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
SMILESCCCOc1ccc(C=NNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1OCC
InChIInChI=1S/C27H30ClN3O5S/c1-4-16-36-25-15-10-20(17-26(25)35-5-2)18-29-30-27(32)21-11-13-23(14-12-21)31(37(3,33)34)19-22-8-6-7-9-24(22)28/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,30,32)
InChIKeyPHWJSGKSPJZOIZ-UHFFFAOYSA-N
MW544.07 g/mol
LogP5.26
Rot. Bonds12

About 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide

4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide (PubChem CID 5113637) has the molecular formula C27H30ClN3O5S and a molecular weight of 544.07 g/mol. Its IUPAC name is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
PubChem CID5113637
Molecular FormulaC27H30ClN3O5S
Molecular Weight544.07 g/mol
Exact Mass543.16
IUPAC Name4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
SMILESCCCOc1ccc(C=NNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1OCC
InChIInChI=1S/C27H30ClN3O5S/c1-4-16-36-25-15-10-20(17-26(25)35-5-2)18-29-30-27(32)21-11-13-23(14-12-21)31(37(3,33)34)19-22-8-6-7-9-24(22)28/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,30,32)
InChIKeyPHWJSGKSPJZOIZ-UHFFFAOYSA-N
XLogP5.26
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.07
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

[4-[(E)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]-2-methoxyphenyl] methyl carbonate
CID 6873213
N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-4-[methyl(methylsulfonyl)amino]benzamide
CID 126128178
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 94838470
N-[(E)-[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylideneamino]-4-propoxybenzamide
CID 133169477
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 94838491
methyl 4-[(Z)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]benzoate
CID 92644414
4-amino-N-[(Z)-(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide
CID 9071275
N-[(E)-[3,5-dibromo-4-[(2-chlorophenyl)methoxy]phenyl]methylideneamino]-3-ethoxy-4-propoxybenzamide
CID 126324551
3-ethoxy-N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-4-propoxybenzamide
CID 126324922
N-[(E)-(3-ethoxy-4-propoxyphenyl)methylideneamino]-3-methoxy-4-propoxybenzamide
CID 126326152
2-chloro-N-[(Z)-(3,4-diethoxyphenyl)methylideneamino]benzamide
CID 110509238
4-chloro-N-[1-[2-[[4-[(2-chlorophenyl)methoxy]-3-ethoxyphenyl]methylidene]hydrazinyl]-3-methyl-1-oxobutan-2-yl]benzamide
CID 3881547

Frequently Asked Questions

What is the IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide (CID 5113637) is 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide is CCCOc1ccc(C=NNC(=O)c2ccc(N(Cc3ccccc3Cl)S(C)(=O)=O)cc2)cc1OCC.
What is the InChIKey of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide?
The InChIKey is PHWJSGKSPJZOIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O5S/c1-4-16-36-25-15-10-20(17-26(25)35-5-2)18-29-30-27(32)21-11-13-23(14-12-21)31(37(3,33)34)19-22-8-6-7-9-24(22)28/h6-15,17-18H,4-5,16,19H2,1-3H3,(H,30,32).
What are the key properties of 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide?
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide has a molecular weight of 544.07 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(3-ethoxy-4-propoxyphenyl)methylideneamino]benzamide is sourced from PubChem (CID 5113637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).