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

C31H32N2O4S2 — CID 94864725

IUPAC2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)N[C@@H](c1ccccc1)c1ccccc1C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H32N2O4S2/c1-4-37-29-17-11-10-16-28(29)33(39(35,36)26-20-18-25(38-3)19-21-26)22-30(34)32-31(24-13-6-5-7-14-24)27-15-9-8-12-23(27)2/h5-21,31H,4,22H2,1-3H3,(H,32,34)/t31-/m0/s1
InChIKeyGSHKBUICVZTLFM-HKBQPEDESA-N
MW560.74 g/mol
LogP6.22
Rot. Bonds11

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

2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide (PubChem CID 94864725) has the molecular formula C31H32N2O4S2 and a molecular weight of 560.74 g/mol. Its IUPAC name is 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide.

Molecular Properties

Compound Name2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
PubChem CID94864725
Molecular FormulaC31H32N2O4S2
Molecular Weight560.74 g/mol
Exact Mass560.18
IUPAC Name2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
SMILESCCOc1ccccc1N(CC(=O)N[C@@H](c1ccccc1)c1ccccc1C)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C31H32N2O4S2/c1-4-37-29-17-11-10-16-28(29)33(39(35,36)26-20-18-25(38-3)19-21-26)22-30(34)32-31(24-13-6-5-7-14-24)27-15-9-8-12-23(27)2/h5-21,31H,4,22H2,1-3H3,(H,32,34)/t31-/m0/s1
InChIKeyGSHKBUICVZTLFM-HKBQPEDESA-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-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-phenylethyl]acetamide
CID 2232163
2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 125063667
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30303921
2-[N-(benzenesulfonyl)-2,3-dimethylanilino]-N-[(2-methylphenyl)-phenylmethyl]acetamide
CID 43886580
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
2-[N-(benzenesulfonyl)-4-ethoxyanilino]-N-[(R)-(2-methylphenyl)-phenylmethyl]acetamide
CID 30304449
N-[1-(3,4-dimethoxyphenyl)propyl]-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 43898957
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-ethoxyphenyl)methyl]acetamide
CID 46769210
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)-3-methylbutyl]acetamide
CID 94864369
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 53280295
N-(4-bromo-3-methylphenyl)-2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetamide
CID 126415213

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The IUPAC name of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide (CID 94864725) is 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide.
What is the SMILES notation for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The canonical SMILES for 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide is CCOc1ccccc1N(CC(=O)N[C@@H](c1ccccc1)c1ccccc1C)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
The InChIKey is GSHKBUICVZTLFM-HKBQPEDESA-N. The full InChI is InChI=1S/C31H32N2O4S2/c1-4-37-29-17-11-10-16-28(29)33(39(35,36)26-20-18-25(38-3)19-21-26)22-30(34)32-31(24-13-6-5-7-14-24)27-15-9-8-12-23(27)2/h5-21,31H,4,22H2,1-3H3,(H,32,34)/t31-/m0/s1.
What are the key properties of 2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide?
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-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-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(S)-(2-methylphenyl)-phenylmethyl]acetamide is sourced from PubChem (CID 94864725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).