2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide

C29H29N3O5S — CID 135520378

IUPAC2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc3ccccc3c2O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29N3O5S/c1-4-37-24-14-16-25(17-15-24)38(35,36)32(23-12-9-20(2)10-13-23)19-28(33)31-30-21(3)26-18-11-22-7-5-6-8-27(22)29(26)34/h5-18,34H,4,19H2,1-3H3,(H,31,33)/b30-21+
InChIKeyXBTYBBKGYXUZQU-MWAVMZGNSA-N
MW531.63 g/mol
LogP4.99
Rot. Bonds9

About 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide

2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide (PubChem CID 135520378) has the molecular formula C29H29N3O5S and a molecular weight of 531.63 g/mol. Its IUPAC name is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide.

Molecular Properties

Compound Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide
PubChem CID135520378
Molecular FormulaC29H29N3O5S
Molecular Weight531.63 g/mol
Exact Mass531.18
IUPAC Name2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc3ccccc3c2O)c2ccc(C)cc2)cc1
InChIInChI=1S/C29H29N3O5S/c1-4-37-24-14-16-25(17-15-24)38(35,36)32(23-12-9-20(2)10-13-23)19-28(33)31-30-21(3)26-18-11-22-7-5-6-8-27(22)29(26)34/h5-18,34H,4,19H2,1-3H3,(H,31,33)/b30-21+
InChIKeyXBTYBBKGYXUZQU-MWAVMZGNSA-N
XLogP4.99
TPSA108.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.63
LogP ≤ 54.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide?
The IUPAC name of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide (CID 135520378) is 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide.
What is the SMILES notation for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide?
The canonical SMILES for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N/N=C(\C)c2ccc3ccccc3c2O)c2ccc(C)cc2)cc1.
What is the InChIKey of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide?
The InChIKey is XBTYBBKGYXUZQU-MWAVMZGNSA-N. The full InChI is InChI=1S/C29H29N3O5S/c1-4-37-24-14-16-25(17-15-24)38(35,36)32(23-12-9-20(2)10-13-23)19-28(33)31-30-21(3)26-18-11-22-7-5-6-8-27(22)29(26)34/h5-18,34H,4,19H2,1-3H3,(H,31,33)/b30-21+.
What are the key properties of 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide?
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide has a molecular weight of 531.63 g/mol, XLogP of 4.99, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-1-(1-hydroxynaphthalen-2-yl)ethylideneamino]acetamide is sourced from PubChem (CID 135520378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).