N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

C23H25F3N6O3S — CID 21081202

IUPACN-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2cccc(S(=O)(=O)N(C)Cc3ccccc3)c2)ncc1C(F)(F)F
InChIInChI=1S/C23H25F3N6O3S/c1-16(33)27-11-12-28-21-20(23(24,25)26)14-29-22(31-21)30-18-9-6-10-19(13-18)36(34,35)32(2)15-17-7-4-3-5-8-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyJXDKBNQBRPLXFB-UHFFFAOYSA-N
MW522.55 g/mol
LogP3.61
Rot. Bonds10

About N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide

N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (PubChem CID 21081202) has the molecular formula C23H25F3N6O3S and a molecular weight of 522.55 g/mol. Its IUPAC name is N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.

Molecular Properties

Compound NameN-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
PubChem CID21081202
Molecular FormulaC23H25F3N6O3S
Molecular Weight522.55 g/mol
Exact Mass522.17
IUPAC NameN-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide
SMILESCC(=O)NCCNc1nc(Nc2cccc(S(=O)(=O)N(C)Cc3ccccc3)c2)ncc1C(F)(F)F
InChIInChI=1S/C23H25F3N6O3S/c1-16(33)27-11-12-28-21-20(23(24,25)26)14-29-22(31-21)30-18-9-6-10-19(13-18)36(34,35)32(2)15-17-7-4-3-5-8-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,33)(H2,28,29,30,31)
InChIKeyJXDKBNQBRPLXFB-UHFFFAOYSA-N
XLogP3.61
TPSA116.32 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.55
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The IUPAC name of N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide (CID 21081202) is N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide.
What is the SMILES notation for N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The canonical SMILES for N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is CC(=O)NCCNc1nc(Nc2cccc(S(=O)(=O)N(C)Cc3ccccc3)c2)ncc1C(F)(F)F.
What is the InChIKey of N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
The InChIKey is JXDKBNQBRPLXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25F3N6O3S/c1-16(33)27-11-12-28-21-20(23(24,25)26)14-29-22(31-21)30-18-9-6-10-19(13-18)36(34,35)32(2)15-17-7-4-3-5-8-17/h3-10,13-14H,11-12,15H2,1-2H3,(H,27,33)(H2,28,29,30,31).
What are the key properties of N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide?
N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide has a molecular weight of 522.55 g/mol, XLogP of 3.61, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[2-[3-[benzyl(methyl)sulfamoyl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]ethyl]acetamide is sourced from PubChem (CID 21081202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).