N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide

C26H26N2O3S — CID 145159822

IUPACN-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)CN(Sc1ccc(C)cc1)c1ccccc1O)c1ccccc1OCC
InChIInChI=1S/C26H26N2O3S/c1-4-18-27(23-11-7-9-13-25(23)31-5-2)26(30)19-28(22-10-6-8-12-24(22)29)32-21-16-14-20(3)15-17-21/h1,6-17,29H,5,18-19H2,2-3H3
InChIKeyAAAHZYABEGRJML-UHFFFAOYSA-N
MW446.57 g/mol
LogP5.28
Rot. Bonds9

About N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide

N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide (PubChem CID 145159822) has the molecular formula C26H26N2O3S and a molecular weight of 446.57 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide
PubChem CID145159822
Molecular FormulaC26H26N2O3S
Molecular Weight446.57 g/mol
Exact Mass446.17
IUPAC NameN-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide
SMILESC#CCN(C(=O)CN(Sc1ccc(C)cc1)c1ccccc1O)c1ccccc1OCC
InChIInChI=1S/C26H26N2O3S/c1-4-18-27(23-11-7-9-13-25(23)31-5-2)26(30)19-28(22-10-6-8-12-24(22)29)32-21-16-14-20(3)15-17-21/h1,6-17,29H,5,18-19H2,2-3H3
InChIKeyAAAHZYABEGRJML-UHFFFAOYSA-N
XLogP5.28
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.57
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl 2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetate
CID 50893439
propyl-(2-prop-2-ynoxyphenyl)carbamic acid
CID 54423782
1-(2-ethoxyphenyl)-2-(4-methylphenyl)sulfanylethanone
CID 43802210
2-(N-acetyl-2-ethoxyanilino)-N-(2,5-dimethylphenyl)acetamide
CID 113173765
methyl N-[2-[(4-methylphenoxy)methyl]phenyl]-N-prop-2-ynylcarbamate
CID 20667584
(4-methylphenyl) (E)-3-(2-ethoxyphenyl)prop-2-enoate
CID 19207618
N-(2-ethoxyphenyl)-N-ethyl-4-methylbenzenesulfonamide
CID 35767256
2-(2-ethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)propyl]acetamide
CID 28573016
tert-butyl N-(2-bromophenyl)-N-prop-2-ynylcarbamate
CID 16748153
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(4-methylphenyl)acetamide
CID 1364387
2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)-N-[2-(4-methylphenyl)sulfanylethyl]acetamide
CID 126178427
2-(N-acetyl-2-ethoxyanilino)-N-(2-chlorophenyl)acetamide
CID 113173783

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide (CID 145159822) is N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide is C#CCN(C(=O)CN(Sc1ccc(C)cc1)c1ccccc1O)c1ccccc1OCC.
What is the InChIKey of N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide?
The InChIKey is AAAHZYABEGRJML-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O3S/c1-4-18-27(23-11-7-9-13-25(23)31-5-2)26(30)19-28(22-10-6-8-12-24(22)29)32-21-16-14-20(3)15-17-21/h1,6-17,29H,5,18-19H2,2-3H3.
What are the key properties of N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide?
N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide has a molecular weight of 446.57 g/mol, XLogP of 5.28, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-(2-hydroxy-N-(4-methylphenyl)sulfanylanilino)-N-prop-2-ynylacetamide is sourced from PubChem (CID 145159822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).