2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide

C29H29N3O6S2 — CID 126410543

IUPAC2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H29N3O6S2/c1-3-37-27-13-7-6-12-26(27)32(40(35,36)23-16-14-22(39-2)15-17-23)20-28(33)31-25-11-5-4-10-24(25)29(34)30-19-21-9-8-18-38-21/h4-18H,3,19-20H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyAKAQEFCGODCDQI-UHFFFAOYSA-N
MW579.70 g/mol
LogP5.16
Rot. Bonds12

About 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide

2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide (PubChem CID 126410543) has the molecular formula C29H29N3O6S2 and a molecular weight of 579.70 g/mol. Its IUPAC name is 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
PubChem CID126410543
Molecular FormulaC29H29N3O6S2
Molecular Weight579.70 g/mol
Exact Mass579.15
IUPAC Name2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide
SMILESCCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(=O)(=O)c1ccc(SC)cc1
InChIInChI=1S/C29H29N3O6S2/c1-3-37-27-13-7-6-12-26(27)32(40(35,36)23-16-14-22(39-2)15-17-23)20-28(33)31-25-11-5-4-10-24(25)29(34)30-19-21-9-8-18-38-21/h4-18H,3,19-20H2,1-2H3,(H,30,34)(H,31,33)
InChIKeyAKAQEFCGODCDQI-UHFFFAOYSA-N
XLogP5.16
TPSA117.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.70
LogP ≤ 55.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-benzyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126031358
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[2-(morpholine-4-carbonyl)phenyl]acetamide
CID 2968964
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)benzamide
CID 126181164
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-ethoxyphenyl)methyl]acetamide
CID 46769210
2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(furan-2-ylmethyl)acetamide
CID 1202350
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]amino]benzamide
CID 126029637
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(2-methoxy-5-methylphenyl)acetamide
CID 2232080
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-[(2-fluorophenyl)methyl]acetamide
CID 53280241
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(4-methoxyphenyl)acetamide
CID 53280106
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-prop-2-enylacetamide
CID 53280295
N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 126121860
2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)-N-(pyridin-4-ylmethyl)acetamide
CID 2969185

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide (CID 126410543) is 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide is CCOc1ccccc1N(CC(=O)Nc1ccccc1C(=O)NCc1ccco1)S(=O)(=O)c1ccc(SC)cc1.
What is the InChIKey of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
The InChIKey is AKAQEFCGODCDQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N3O6S2/c1-3-37-27-13-7-6-12-26(27)32(40(35,36)23-16-14-22(39-2)15-17-23)20-28(33)31-25-11-5-4-10-24(25)29(34)30-19-21-9-8-18-38-21/h4-18H,3,19-20H2,1-2H3,(H,30,34)(H,31,33).
What are the key properties of 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide?
2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide has a molecular weight of 579.70 g/mol, XLogP of 5.16, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-(furan-2-ylmethyl)benzamide is sourced from PubChem (CID 126410543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).