3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

C24H26F3N7O3S — CID 71196289

IUPAC3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(N)(=O)=O)c4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H26F3N7O3S/c1-15-14-29-23(32-22(15)30-17-4-3-5-19(12-17)38(28,36)37)31-18-6-7-21(20(13-18)24(25,26)27)34-10-8-33(9-11-34)16(2)35/h3-7,12-14H,8-11H2,1-2H3,(H2,28,36,37)(H2,29,30,31,32)
InChIKeyBQESXLMYMQYNAN-UHFFFAOYSA-N
MW549.58 g/mol
LogP3.61
Rot. Bonds6

About 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide

3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (PubChem CID 71196289) has the molecular formula C24H26F3N7O3S and a molecular weight of 549.58 g/mol. Its IUPAC name is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.

Molecular Properties

Compound Name3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
PubChem CID71196289
Molecular FormulaC24H26F3N7O3S
Molecular Weight549.58 g/mol
Exact Mass549.18
IUPAC Name3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(N)(=O)=O)c4)n3)cc2C(F)(F)F)CC1
InChIInChI=1S/C24H26F3N7O3S/c1-15-14-29-23(32-22(15)30-17-4-3-5-19(12-17)38(28,36)37)31-18-6-7-21(20(13-18)24(25,26)27)34-10-8-33(9-11-34)16(2)35/h3-7,12-14H,8-11H2,1-2H3,(H2,28,36,37)(H2,29,30,31,32)
InChIKeyBQESXLMYMQYNAN-UHFFFAOYSA-N
XLogP3.61
TPSA133.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.58
LogP ≤ 53.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The IUPAC name of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide (CID 71196289) is 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide.
What is the SMILES notation for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The canonical SMILES for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C)c(Nc4cccc(S(N)(=O)=O)c4)n3)cc2C(F)(F)F)CC1.
What is the InChIKey of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
The InChIKey is BQESXLMYMQYNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7O3S/c1-15-14-29-23(32-22(15)30-17-4-3-5-19(12-17)38(28,36)37)31-18-6-7-21(20(13-18)24(25,26)27)34-10-8-33(9-11-34)16(2)35/h3-7,12-14H,8-11H2,1-2H3,(H2,28,36,37)(H2,29,30,31,32).
What are the key properties of 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide?
3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide has a molecular weight of 549.58 g/mol, XLogP of 3.61, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[4-(4-acetylpiperazin-1-yl)-3-(trifluoromethyl)anilino]-5-methylpyrimidin-4-yl]amino]benzenesulfonamide is sourced from PubChem (CID 71196289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).