2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide

C24H24N4O6S — CID 3130101

IUPAC2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
SMILESCOc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O6S/c1-18-8-11-21(12-9-18)35(32,33)27(16-19-6-4-3-5-7-19)17-24(29)26-25-15-20-10-13-23(34-2)22(14-20)28(30)31/h3-15H,16-17H2,1-2H3,(H,26,29)
InChIKeyCOIPZMUQFGRISO-UHFFFAOYSA-N
MW496.55 g/mol
LogP3.25
Rot. Bonds10

About 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide

2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide (PubChem CID 3130101) has the molecular formula C24H24N4O6S and a molecular weight of 496.55 g/mol. Its IUPAC name is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
PubChem CID3130101
Molecular FormulaC24H24N4O6S
Molecular Weight496.55 g/mol
Exact Mass496.14
IUPAC Name2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
SMILESCOc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C24H24N4O6S/c1-18-8-11-21(12-9-18)35(32,33)27(16-19-6-4-3-5-7-19)17-24(29)26-25-15-20-10-13-23(34-2)22(14-20)28(30)31/h3-15H,16-17H2,1-2H3,(H,26,29)
InChIKeyCOIPZMUQFGRISO-UHFFFAOYSA-N
XLogP3.25
TPSA131.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.55
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 98093714
N-[(E)-(4-methoxy-3-nitrophenyl)methylideneamino]-2-[(4-methylphenyl)methyl-(2,4,6-trimethylphenyl)sulfonylamino]acetamide
CID 126373806
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 92511756
2-[(3-chlorophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 126375291
2-[benzenesulfonyl-[(4-methylphenyl)methyl]amino]-N-[(E)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 25251457
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126156016
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135905561
2-[benzyl-(2,4,6-trimethylphenyl)sulfonylamino]-N-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126155696
2-[benzenesulfonyl(benzyl)amino]-N-[(Z)-(3-methoxy-4-prop-2-enoxyphenyl)methylideneamino]acetamide
CID 92511510
2-[(3-methylphenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(Z)-(4-nitrophenyl)methylideneamino]acetamide
CID 126069692
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126192310
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-[4-[2-(4-methylanilino)-2-oxoethoxy]phenyl]methylideneamino]acetamide
CID 126002407

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide (CID 3130101) is 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide is COc1ccc(C=NNC(=O)CN(Cc2ccccc2)S(=O)(=O)c2ccc(C)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?
The InChIKey is COIPZMUQFGRISO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N4O6S/c1-18-8-11-21(12-9-18)35(32,33)27(16-19-6-4-3-5-7-19)17-24(29)26-25-15-20-10-13-23(34-2)22(14-20)28(30)31/h3-15H,16-17H2,1-2H3,(H,26,29).
What are the key properties of 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide?
2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide has a molecular weight of 496.55 g/mol, XLogP of 3.25, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(4-methylphenyl)sulfonylamino]-N-[(4-methoxy-3-nitrophenyl)methylideneamino]acetamide is sourced from PubChem (CID 3130101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).