4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide

C34H31N3O4S — CID 126140667

IUPAC4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)N/N=C\c2ccc(OCc3cccc4ccccc34)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C34H31N3O4S/c1-25-8-3-4-10-29(25)23-37(42(2,39)40)31-18-16-28(17-19-31)34(38)36-35-22-26-14-20-32(21-15-26)41-24-30-12-7-11-27-9-5-6-13-33(27)30/h3-22H,23-24H2,1-2H3,(H,36,38)/b35-22-
InChIKeyOJRZTJFIDDNTLG-QHDYCIAZSA-N
MW577.71 g/mol
LogP6.46
Rot. Bonds10

About 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide

4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide (PubChem CID 126140667) has the molecular formula C34H31N3O4S and a molecular weight of 577.71 g/mol. Its IUPAC name is 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide.

Molecular Properties

Compound Name4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
PubChem CID126140667
Molecular FormulaC34H31N3O4S
Molecular Weight577.71 g/mol
Exact Mass577.20
IUPAC Name4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
SMILESCc1ccccc1CN(c1ccc(C(=O)N/N=C\c2ccc(OCc3cccc4ccccc34)cc2)cc1)S(C)(=O)=O
InChIInChI=1S/C34H31N3O4S/c1-25-8-3-4-10-29(25)23-37(42(2,39)40)31-18-16-28(17-19-31)34(38)36-35-22-26-14-20-32(21-15-26)41-24-30-12-7-11-27-9-5-6-13-33(27)30/h3-22H,23-24H2,1-2H3,(H,36,38)/b35-22-
InChIKeyOJRZTJFIDDNTLG-QHDYCIAZSA-N
XLogP6.46
TPSA88.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.71
LogP ≤ 56.46
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

4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-pyridin-4-ylmethylideneamino]benzamide
CID 126139418
4-bromo-N-[(E)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide
CID 91972520
N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 137065243
1-(2-methylphenyl)-3-[[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]urea
CID 3303187
(2R)-2-(4-methoxy-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]propanamide
CID 98123921
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 94838470
N-[(Z)-(2-chloro-6-fluorophenyl)methylideneamino]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126117840
2-(4-chloro-2-methyl-N-methylsulfonylanilino)-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]acetamide
CID 126189581
methyl 4-[(Z)-[[4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]benzoate
CID 92644414
N-[(4-methoxyphenyl)methyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126184390
N-(4-methoxyphenyl)-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 1315945
4-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 94838491

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide?
The IUPAC name of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide (CID 126140667) is 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide.
What is the SMILES notation for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide?
The canonical SMILES for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide is Cc1ccccc1CN(c1ccc(C(=O)N/N=C\c2ccc(OCc3cccc4ccccc34)cc2)cc1)S(C)(=O)=O.
What is the InChIKey of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide?
The InChIKey is OJRZTJFIDDNTLG-QHDYCIAZSA-N. The full InChI is InChI=1S/C34H31N3O4S/c1-25-8-3-4-10-29(25)23-37(42(2,39)40)31-18-16-28(17-19-31)34(38)36-35-22-26-14-20-32(21-15-26)41-24-30-12-7-11-27-9-5-6-13-33(27)30/h3-22H,23-24H2,1-2H3,(H,36,38)/b35-22-.
What are the key properties of 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide?
4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide has a molecular weight of 577.71 g/mol, XLogP of 6.46, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylphenyl)methyl-methylsulfonylamino]-N-[(Z)-[4-(naphthalen-1-ylmethoxy)phenyl]methylideneamino]benzamide is sourced from PubChem (CID 126140667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).