2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

C28H27N3O5S2 — CID 137044655

IUPAC2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCCOc1ccc(N(CC(=O)N/N=C\c2c(O)ccc3ccccc23)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H27N3O5S2/c1-3-36-22-11-9-21(10-12-22)31(38(34,35)24-15-13-23(37-2)14-16-24)19-28(33)30-29-18-26-25-7-5-4-6-20(25)8-17-27(26)32/h4-18,32H,3,19H2,1-2H3,(H,30,33)/b29-18-
InChIKeyJOCVOEIUOWBVKO-MIXAMLLLSA-N
MW549.67 g/mol
LogP5.01
Rot. Bonds10

About 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (PubChem CID 137044655) has the molecular formula C28H27N3O5S2 and a molecular weight of 549.67 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
PubChem CID137044655
Molecular FormulaC28H27N3O5S2
Molecular Weight549.67 g/mol
Exact Mass549.14
IUPAC Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
SMILESCCOc1ccc(N(CC(=O)N/N=C\c2c(O)ccc3ccccc23)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C28H27N3O5S2/c1-3-36-22-11-9-21(10-12-22)31(38(34,35)24-15-13-23(37-2)14-16-24)19-28(33)30-29-18-26-25-7-5-4-6-20(25)8-17-27(26)32/h4-18,32H,3,19H2,1-2H3,(H,30,33)/b29-18-
InChIKeyJOCVOEIUOWBVKO-MIXAMLLLSA-N
XLogP5.01
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.67
LogP ≤ 55.01
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-[(E)-anthracen-9-ylmethylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 43882345
N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 137107827
N-(4-ethoxyphenyl)-N-(2-hydrazinyl-2-oxoethyl)-4-methylsulfanylbenzenesulfonamide
CID 53278646
N-[(Z)-(2,6-dichlorophenyl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonylanilino)acetamide
CID 28589719
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide
CID 137107675
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(2-methyl-1H-indol-3-yl)methylideneamino]acetamide
CID 136624437
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-phenoxyphenyl)acetamide
CID 43891751
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 92641057
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 28588927
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetate
CID 2271131
4-[[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]hydrazinylidene]methyl]benzoic acid
CID 3836684
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide (CID 137044655) is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is CCOc1ccc(N(CC(=O)N/N=C\c2c(O)ccc3ccccc23)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
The InChIKey is JOCVOEIUOWBVKO-MIXAMLLLSA-N. The full InChI is InChI=1S/C28H27N3O5S2/c1-3-36-22-11-9-21(10-12-22)31(38(34,35)24-15-13-23(37-2)14-16-24)19-28(33)30-29-18-26-25-7-5-4-6-20(25)8-17-27(26)32/h4-18,32H,3,19H2,1-2H3,(H,30,33)/b29-18-.
What are the key properties of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide?
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide has a molecular weight of 549.67 g/mol, XLogP of 5.01, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxynaphthalen-1-yl)methylideneamino]acetamide is sourced from PubChem (CID 137044655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).