2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide

C31H32N2O4S2 — CID 43896796

IUPAC2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC(c2ccccc2)c2cccc(C)c2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C31H32N2O4S2/c1-4-37-27-15-13-26(14-16-27)33(39(35,36)29-19-17-28(38-3)18-20-29)22-30(34)32-31(24-10-6-5-7-11-24)25-12-8-9-23(2)21-25/h5-21,31H,4,22H2,1-3H3,(H,32,34)
InChIKeyDMROWGWFOYQKKF-UHFFFAOYSA-N
MW560.74 g/mol
LogP6.22
Rot. Bonds11

About 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide

2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide (PubChem CID 43896796) has the molecular formula C31H32N2O4S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
PubChem CID43896796
Molecular FormulaC31H32N2O4S2
Molecular Weight560.74 g/mol
Exact Mass560.18
IUPAC Name2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
SMILESCCOc1ccc(N(CC(=O)NC(c2ccccc2)c2cccc(C)c2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C31H32N2O4S2/c1-4-37-27-15-13-26(14-16-27)33(39(35,36)29-19-17-28(38-3)18-20-29)22-30(34)32-31(24-10-6-5-7-11-24)25-12-8-9-23(2)21-25/h5-21,31H,4,22H2,1-3H3,(H,32,34)
InChIKeyDMROWGWFOYQKKF-UHFFFAOYSA-N
XLogP6.22
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.74
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[(4-methylphenyl)-phenylmethyl]acetamide
CID 132624045
2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43898808
2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)-N-[(S)-(4-methylphenyl)-phenylmethyl]acetamide
CID 94862181
2-[N-(benzenesulfonyl)anilino]-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 43891859
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 92683234
N-[1-(4-ethoxyphenyl)ethyl]-2-(4-methyl-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43875390
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30304449
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(3-methylphenyl)-phenylmethyl]acetamide
CID 133219172
2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 94864190
2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 46770563
N-butan-2-yl-2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43891749
2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 99949202

Frequently Asked Questions

What is the IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide (CID 43896796) is 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide is CCOc1ccc(N(CC(=O)NC(c2ccccc2)c2cccc(C)c2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is DMROWGWFOYQKKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N2O4S2/c1-4-37-27-15-13-26(14-16-27)33(39(35,36)29-19-17-28(38-3)18-20-29)22-30(34)32-31(24-10-6-5-7-11-24)25-12-8-9-23(2)21-25/h5-21,31H,4,22H2,1-3H3,(H,32,34).
What are the key properties of 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide?
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide has a molecular weight of 560.74 g/mol, XLogP of 6.22, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(3-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 43896796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).