4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide

C25H27N3O3S — CID 5139007

IUPAC4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
SMILESCC(C)c1ccc(C=NNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-19(2)22-11-9-20(10-12-22)17-26-27-25(29)23-13-15-24(16-14-23)28(32(3,30)31)18-21-7-5-4-6-8-21/h4-17,19H,18H2,1-3H3,(H,27,29)
InChIKeyGGYIDAUJXKFTPS-UHFFFAOYSA-N
MW449.58 g/mol
LogP4.54
Rot. Bonds8

About 4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide

4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide (PubChem CID 5139007) has the molecular formula C25H27N3O3S and a molecular weight of 449.58 g/mol. Its IUPAC name is 4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide.

Molecular Properties

Compound Name4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
PubChem CID5139007
Molecular FormulaC25H27N3O3S
Molecular Weight449.58 g/mol
Exact Mass449.18
IUPAC Name4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide
SMILESCC(C)c1ccc(C=NNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1
InChIInChI=1S/C25H27N3O3S/c1-19(2)22-11-9-20(10-12-22)17-26-27-25(29)23-13-15-24(16-14-23)28(32(3,30)31)18-21-7-5-4-6-8-21/h4-17,19H,18H2,1-3H3,(H,27,29)
InChIKeyGGYIDAUJXKFTPS-UHFFFAOYSA-N
XLogP4.54
TPSA78.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.58
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-(4-methylphenyl)methylideneamino]benzamide
CID 43879524
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126033722
4-[benzyl(methylsulfonyl)amino]-N-[(Z)-(4-hydroxy-3-methoxyphenyl)methylideneamino]benzamide
CID 135951620
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(E)-[4-(diethylamino)phenyl]methylideneamino]benzamide
CID 43879574
4-[benzyl(methylsulfonyl)amino]-N-[(E)-naphthalen-1-ylmethylideneamino]benzamide
CID 21212164
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(Z)-(4-methoxyphenyl)methylideneamino]benzamide
CID 28588966
4-[benzenesulfonyl(methyl)amino]-N-[(Z)-(4-propan-2-ylphenyl)methylideneamino]benzamide
CID 6174804
N-[(Z)-(4-chlorophenyl)methylideneamino]-4-[(2-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 94838470
2-[4-[(Z)-[[4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzoyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 92649444
4-[benzyl(methylsulfonyl)amino]-N-[[2-(trifluoromethyl)phenyl]methylideneamino]benzamide
CID 1361978
N-[(Z)-(3,4-dichlorophenyl)methylideneamino]-4-[(4-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 126035355
N-[(E)-(2-chlorophenyl)methylideneamino]-4-[(4-chlorophenyl)methyl-methylsulfonylamino]benzamide
CID 43879535

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide?
The IUPAC name of 4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide (CID 5139007) is 4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide.
What is the SMILES notation for 4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide?
The canonical SMILES for 4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide is CC(C)c1ccc(C=NNC(=O)c2ccc(N(Cc3ccccc3)S(C)(=O)=O)cc2)cc1.
What is the InChIKey of 4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide?
The InChIKey is GGYIDAUJXKFTPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S/c1-19(2)22-11-9-20(10-12-22)17-26-27-25(29)23-13-15-24(16-14-23)28(32(3,30)31)18-21-7-5-4-6-8-21/h4-17,19H,18H2,1-3H3,(H,27,29).
What are the key properties of 4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide?
4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide has a molecular weight of 449.58 g/mol, XLogP of 4.54, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methylsulfonyl)amino]-N-[(4-propan-2-ylphenyl)methylideneamino]benzamide is sourced from PubChem (CID 5139007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).