2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

C27H31N3O8S — CID 126126793

IUPAC2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OC)c(OC)c2OC)Cc2ccccc2)cc1OC
InChIInChI=1S/C27H31N3O8S/c1-34-22-14-12-21(15-24(22)36-3)39(32,33)30(17-19-9-7-6-8-10-19)18-25(31)29-28-16-20-11-13-23(35-2)27(38-5)26(20)37-4/h6-16H,17-18H2,1-5H3,(H,29,31)/b28-16-
InChIKeyVXXNIWDHVYCCBN-NTFVMDSBSA-N
MW557.63 g/mol
LogP3.07
Rot. Bonds13

About 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide

2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (PubChem CID 126126793) has the molecular formula C27H31N3O8S and a molecular weight of 557.63 g/mol. Its IUPAC name is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
PubChem CID126126793
Molecular FormulaC27H31N3O8S
Molecular Weight557.63 g/mol
Exact Mass557.18
IUPAC Name2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OC)c(OC)c2OC)Cc2ccccc2)cc1OC
InChIInChI=1S/C27H31N3O8S/c1-34-22-14-12-21(15-24(22)36-3)39(32,33)30(17-19-9-7-6-8-10-19)18-25(31)29-28-16-20-11-13-23(35-2)27(38-5)26(20)37-4/h6-16H,17-18H2,1-5H3,(H,29,31)/b28-16-
InChIKeyVXXNIWDHVYCCBN-NTFVMDSBSA-N
XLogP3.07
TPSA124.99 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.63
LogP ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[benzenesulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126125509
2-[benzyl-(2-methoxy-5-methylphenyl)sulfonylamino]-N-[(E)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 126376173
2-[benzenesulfonyl(2-phenylethyl)amino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide
CID 92511648
2-[(4-acetamidophenyl)sulfonyl-benzylamino]-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 3136727
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(2-hydroxyphenyl)methylideneamino]acetamide
CID 3895821
2-[benzyl-(4-methoxy-3-methylphenyl)sulfonylamino]-N-[(2-chlorophenyl)methylideneamino]acetamide
CID 3901932
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 98093625
2-[benzyl-(4-bromophenyl)sulfonylamino]-N-[(Z)-(5-bromo-2-methoxyphenyl)methylideneamino]acetamide
CID 98091448
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(4-methoxy-3-nitrophenyl)methylideneamino]acetamide
CID 98093714
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]acetamide
CID 126192310
2-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-[(E)-(2-methoxyphenyl)methylideneamino]acetamide
CID 6884239
N-[(Z)-(2-bromophenyl)methylideneamino]-2-[(3,4-dimethoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetamide
CID 126118616

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The IUPAC name of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide (CID 126126793) is 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide.
What is the SMILES notation for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The canonical SMILES for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2ccc(OC)c(OC)c2OC)Cc2ccccc2)cc1OC.
What is the InChIKey of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
The InChIKey is VXXNIWDHVYCCBN-NTFVMDSBSA-N. The full InChI is InChI=1S/C27H31N3O8S/c1-34-22-14-12-21(15-24(22)36-3)39(32,33)30(17-19-9-7-6-8-10-19)18-25(31)29-28-16-20-11-13-23(35-2)27(38-5)26(20)37-4/h6-16H,17-18H2,1-5H3,(H,29,31)/b28-16-.
What are the key properties of 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide?
2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide has a molecular weight of 557.63 g/mol, XLogP of 3.07, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl-(3,4-dimethoxyphenyl)sulfonylamino]-N-[(Z)-(2,3,4-trimethoxyphenyl)methylideneamino]acetamide is sourced from PubChem (CID 126126793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).