N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

C28H34N4O5S — CID 136504663

IUPACN-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(N(CC)CC)cc2O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H34N4O5S/c1-5-31(6-2)24-13-10-22(27(33)18-24)19-29-30-28(34)20-32(23-11-8-21(4)9-12-23)38(35,36)26-16-14-25(15-17-26)37-7-3/h8-19,33H,5-7,20H2,1-4H3,(H,30,34)
InChIKeyMPJYFSTUXZYWKA-UHFFFAOYSA-N
MW538.67 g/mol
LogP4.29
Rot. Bonds12

About N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 136504663) has the molecular formula C28H34N4O5S and a molecular weight of 538.67 g/mol. Its IUPAC name is N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID136504663
Molecular FormulaC28H34N4O5S
Molecular Weight538.67 g/mol
Exact Mass538.22
IUPAC NameN-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(N(CC)CC)cc2O)c2ccc(C)cc2)cc1
InChIInChI=1S/C28H34N4O5S/c1-5-31(6-2)24-13-10-22(27(33)18-24)19-29-30-28(34)20-32(23-11-8-21(4)9-12-23)38(35,36)26-16-14-25(15-17-26)37-7-3/h8-19,33H,5-7,20H2,1-4H3,(H,30,34)
InChIKeyMPJYFSTUXZYWKA-UHFFFAOYSA-N
XLogP4.29
TPSA111.54 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.67
LogP ≤ 54.29
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

2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(E)-(2,3,4-trimethylphenyl)methylideneamino]acetamide
CID 6871705
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-fluorophenyl)methylideneamino]acetamide
CID 28588927
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(Z)-(2-hydroxy-3-methoxyphenyl)methylideneamino]acetamide
CID 135951666
2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)-N-[(E)-(4-methoxyphenyl)methylideneamino]acetamide
CID 43879471
N-[(E)-(4-bromophenyl)methylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 43879484
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 3128292
N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]-2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 28588923
N-[(Z)-(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 98083305
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 171145774
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(Z)-(4-phenylmethoxyphenyl)methylideneamino]acetamide
CID 124544479
2-[N-(benzenesulfonyl)-4-methylanilino]-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135515655
2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)-N-[(3-nitrophenyl)methylideneamino]acetamide
CID 2253877

Frequently Asked Questions

What is the IUPAC name of N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 136504663) is N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is CCOc1ccc(S(=O)(=O)N(CC(=O)NN=Cc2ccc(N(CC)CC)cc2O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is MPJYFSTUXZYWKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34N4O5S/c1-5-31(6-2)24-13-10-22(27(33)18-24)19-29-30-28(34)20-32(23-11-8-21(4)9-12-23)38(35,36)26-16-14-25(15-17-26)37-7-3/h8-19,33H,5-7,20H2,1-4H3,(H,30,34).
What are the key properties of N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 538.67 g/mol, XLogP of 4.29, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(diethylamino)-2-hydroxyphenyl]methylideneamino]-2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 136504663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).