2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C28H27N3O6S — CID 137107675

IUPAC2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2c(O)ccc3ccccc23)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C28H27N3O6S/c1-19-8-11-21(12-9-19)31(38(34,35)22-13-15-26(36-2)27(16-22)37-3)18-28(33)30-29-17-24-23-7-5-4-6-20(23)10-14-25(24)32/h4-17,32H,18H2,1-3H3,(H,30,33)/b29-17-
InChIKeyQEUYIYIUMMBDBU-RHANQZHGSA-N
MW533.61 g/mol
LogP4.22
Rot. Bonds9

About 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 137107675) has the molecular formula C28H27N3O6S and a molecular weight of 533.61 g/mol. Its IUPAC name is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID137107675
Molecular FormulaC28H27N3O6S
Molecular Weight533.61 g/mol
Exact Mass533.16
IUPAC Name2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2c(O)ccc3ccccc23)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C28H27N3O6S/c1-19-8-11-21(12-9-19)31(38(34,35)22-13-15-26(36-2)27(16-22)37-3)18-28(33)30-29-17-24-23-7-5-4-6-20(23)10-14-25(24)32/h4-17,32H,18H2,1-3H3,(H,30,33)/b29-17-
InChIKeyQEUYIYIUMMBDBU-RHANQZHGSA-N
XLogP4.22
TPSA117.53 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.61
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107827
2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 136719029
N-(anthracen-9-ylmethylideneamino)-2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 3610498
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 43879200
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(E)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 135422675
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methylphenyl)methylideneamino]acetamide
CID 126132908
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(2-hydroxyphenyl)ethylideneamino]acetamide
CID 3879927
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 137043580
N-[(E)-(2-chlorophenyl)methylideneamino]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)acetamide
CID 6871646
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137107508
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-(3-methylthiophen-2-yl)methylideneamino]acetamide
CID 126141676
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 126119445

Frequently Asked Questions

What is the IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 137107675) is 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is COc1ccc(S(=O)(=O)N(CC(=O)N/N=C\c2c(O)ccc3ccccc23)c2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is QEUYIYIUMMBDBU-RHANQZHGSA-N. The full InChI is InChI=1S/C28H27N3O6S/c1-19-8-11-21(12-9-19)31(38(34,35)22-13-15-26(36-2)27(16-22)37-3)18-28(33)30-29-17-24-23-7-5-4-6-20(23)10-14-25(24)32/h4-17,32H,18H2,1-3H3,(H,30,33)/b29-17-.
What are the key properties of 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 533.61 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 137107675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).