2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide

C18H21N3O5S — CID 45374832

IUPAC2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1OC
InChIInChI=1S/C18H21N3O5S/c1-21(27(23,24)15-9-5-4-6-10-15)13-17(22)20-19-12-14-8-7-11-16(25-2)18(14)26-3/h4-12H,13H2,1-3H3,(H,20,22)/b19-12+
InChIKeyPYPUJNSPBSQHCE-XDHOZWIPSA-N
MW391.45 g/mol
LogP1.47
Rot. Bonds8

About 2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide

2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide (PubChem CID 45374832) has the molecular formula C18H21N3O5S and a molecular weight of 391.45 g/mol. Its IUPAC name is 2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
PubChem CID45374832
Molecular FormulaC18H21N3O5S
Molecular Weight391.45 g/mol
Exact Mass391.12
IUPAC Name2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1cccc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1OC
InChIInChI=1S/C18H21N3O5S/c1-21(27(23,24)15-9-5-4-6-10-15)13-17(22)20-19-12-14-8-7-11-16(25-2)18(14)26-3/h4-12H,13H2,1-3H3,(H,20,22)/b19-12+
InChIKeyPYPUJNSPBSQHCE-XDHOZWIPSA-N
XLogP1.47
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.45
LogP ≤ 51.47
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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Frequently Asked Questions

What is the IUPAC name of 2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide (CID 45374832) is 2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide is COc1cccc(/C=N/NC(=O)CN(C)S(=O)(=O)c2ccccc2)c1OC.
What is the InChIKey of 2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is PYPUJNSPBSQHCE-XDHOZWIPSA-N. The full InChI is InChI=1S/C18H21N3O5S/c1-21(27(23,24)15-9-5-4-6-10-15)13-17(22)20-19-12-14-8-7-11-16(25-2)18(14)26-3/h4-12H,13H2,1-3H3,(H,20,22)/b19-12+.
What are the key properties of 2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide?
2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 391.45 g/mol, XLogP of 1.47, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzenesulfonyl(methyl)amino]-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 45374832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).