2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

C27H31N3O7S — CID 126376173

IUPAC2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N/N=C/c1ccc(OC)c(OC)c1OC)Cc1ccccc1
InChIInChI=1S/C27H31N3O7S/c1-19-11-13-22(34-2)24(15-19)38(32,33)30(17-20-9-7-6-8-10-20)18-25(31)29-28-16-21-12-14-23(35-3)27(37-5)26(21)36-4/h6-16H,17-18H2,1-5H3,(H,29,31)/b28-16+
InChIKeyHCEZFPFJEGBQKF-LQKURTRISA-N
MW541.63 g/mol
LogP3.37
Rot. Bonds12

About 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 126376173) has the molecular formula C27H31N3O7S and a molecular weight of 541.63 g/mol. Its IUPAC name is 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID126376173
Molecular FormulaC27H31N3O7S
Molecular Weight541.63 g/mol
Exact Mass541.19
IUPAC Name2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(C)cc1S(=O)(=O)N(CC(=O)N/N=C/c1ccc(OC)c(OC)c1OC)Cc1ccccc1
InChIInChI=1S/C27H31N3O7S/c1-19-11-13-22(34-2)24(15-19)38(32,33)30(17-20-9-7-6-8-10-20)18-25(31)29-28-16-21-12-14-23(35-3)27(37-5)26(21)36-4/h6-16H,17-18H2,1-5H3,(H,29,31)/b28-16+
InChIKeyHCEZFPFJEGBQKF-LQKURTRISA-N
XLogP3.37
TPSA115.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.63
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[[[2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 3985642
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,4-dimethoxyphenyl)methylideneamino]acetamide
CID 126372784
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 126372103
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126126793
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(4-fluorophenyl)methylideneamino]acetamide
CID 124548267
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-pyridin-2-ylmethylideneamino]acetamide
CID 124550664
2-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126125509
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(3-phenoxyphenyl)methylideneamino]acetamide
CID 126372602
2-[(E)-[[2-[benzyl-(2,5-dimethoxyphenyl)sulfonylamino]acetyl]hydrazinylidene]methyl]benzoic acid
CID 126373097
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-(4-methylphenyl)acetamide
CID 3898762
N-benzyl-N-(2-hydrazinyl-2-oxoethyl)-2-methoxy-5-methylbenzenesulfonamide
CID 3496872
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 92511648

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (CID 126376173) is 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is COc1ccc(C)cc1S(=O)(=O)N(CC(=O)N/N=C/c1ccc(OC)c(OC)c1OC)Cc1ccccc1.
What is the InChIKey of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is HCEZFPFJEGBQKF-LQKURTRISA-N. The full InChI is InChI=1S/C27H31N3O7S/c1-19-11-13-22(34-2)24(15-19)38(32,33)30(17-20-9-7-6-8-10-20)18-25(31)29-28-16-21-12-14-23(35-3)27(37-5)26(21)36-4/h6-16H,17-18H2,1-5H3,(H,29,31)/b28-16+.
What are the key properties of 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 541.63 g/mol, XLogP of 3.37, 12 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126376173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).