2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

C29H30F3N3O7S — CID 43900777

IUPAC2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC2CCCO2)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C29H30F3N3O7S/c1-40-25-13-12-22(16-26(25)41-2)43(38,39)35(20-8-5-7-19(15-20)29(30,31)32)18-27(36)34-24-11-4-3-10-23(24)28(37)33-17-21-9-6-14-42-21/h3-5,7-8,10-13,15-16,21H,6,9,14,17-18H2,1-2H3,(H,33,37)(H,34,36)
InChIKeyAJCDDBNYWLMROA-UHFFFAOYSA-N
MW621.63 g/mol
LogP4.47
Rot. Bonds11

About 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide

2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (PubChem CID 43900777) has the molecular formula C29H30F3N3O7S and a molecular weight of 621.63 g/mol. Its IUPAC name is 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.

Molecular Properties

Compound Name2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
PubChem CID43900777
Molecular FormulaC29H30F3N3O7S
Molecular Weight621.63 g/mol
Exact Mass621.18
IUPAC Name2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC2CCCO2)c2cccc(C(F)(F)F)c2)cc1OC
InChIInChI=1S/C29H30F3N3O7S/c1-40-25-13-12-22(16-26(25)41-2)43(38,39)35(20-8-5-7-19(15-20)29(30,31)32)18-27(36)34-24-11-4-3-10-23(24)28(37)33-17-21-9-6-14-42-21/h3-5,7-8,10-13,15-16,21H,6,9,14,17-18H2,1-2H3,(H,33,37)(H,34,36)
InChIKeyAJCDDBNYWLMROA-UHFFFAOYSA-N
XLogP4.47
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500621.63
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-cyclohexyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 43899793
2-[[2-[(3,4-dimethoxyphenyl)sulfonyl-methylamino]acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 100559763
N-butyl-2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]benzamide
CID 43900138
2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(3-methoxypropyl)benzamide
CID 43900735
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 43899593
2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]-N-[2-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 43899804
2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 1006725
2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]benzamide
CID 40986070
2-[3-[5-(dimethylsulfamoyl)-2-methoxyphenyl]propanoylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 133235368
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methoxyanilino)-N-(oxolan-2-ylmethyl)acetamide
CID 3121372
N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]benzamide
CID 51362649
N-(3-acetylphenyl)-2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetamide
CID 43899989

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The IUPAC name of 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide (CID 43900777) is 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide.
What is the SMILES notation for 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The canonical SMILES for 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is COc1ccc(S(=O)(=O)N(CC(=O)Nc2ccccc2C(=O)NCC2CCCO2)c2cccc(C(F)(F)F)c2)cc1OC.
What is the InChIKey of 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
The InChIKey is AJCDDBNYWLMROA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F3N3O7S/c1-40-25-13-12-22(16-26(25)41-2)43(38,39)35(20-8-5-7-19(15-20)29(30,31)32)18-27(36)34-24-11-4-3-10-23(24)28(37)33-17-21-9-6-14-42-21/h3-5,7-8,10-13,15-16,21H,6,9,14,17-18H2,1-2H3,(H,33,37)(H,34,36).
What are the key properties of 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide?
2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide has a molecular weight of 621.63 g/mol, XLogP of 4.47, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[N-(3,4-dimethoxyphenyl)sulfonyl-3-(trifluoromethyl)anilino]acetyl]amino]-N-(oxolan-2-ylmethyl)benzamide is sourced from PubChem (CID 43900777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).