2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide

C21H25F3N4O3S — CID 122189192

IUPAC2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3N)cc2)CC1
InChIInChI=1S/C21H25F3N4O3S/c1-14(2)27-9-11-28(12-10-27)32(30,31)17-6-4-16(5-7-17)26-20(29)18-8-3-15(13-19(18)25)21(22,23)24/h3-8,13-14H,9-12,25H2,1-2H3,(H,26,29)
InChIKeyASXXXKKFWFXHCU-UHFFFAOYSA-N
MW470.52 g/mol
LogP3.25
Rot. Bonds5

About 2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide

2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide (PubChem CID 122189192) has the molecular formula C21H25F3N4O3S and a molecular weight of 470.52 g/mol. Its IUPAC name is 2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide.

Molecular Properties

Compound Name2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide
PubChem CID122189192
Molecular FormulaC21H25F3N4O3S
Molecular Weight470.52 g/mol
Exact Mass470.16
IUPAC Name2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide
SMILESCC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3N)cc2)CC1
InChIInChI=1S/C21H25F3N4O3S/c1-14(2)27-9-11-28(12-10-27)32(30,31)17-6-4-16(5-7-17)26-20(29)18-8-3-15(13-19(18)25)21(22,23)24/h3-8,13-14H,9-12,25H2,1-2H3,(H,26,29)
InChIKeyASXXXKKFWFXHCU-UHFFFAOYSA-N
XLogP3.25
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide?
The IUPAC name of 2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide (CID 122189192) is 2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide.
What is the SMILES notation for 2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide?
The canonical SMILES for 2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide is CC(C)N1CCN(S(=O)(=O)c2ccc(NC(=O)c3ccc(C(F)(F)F)cc3N)cc2)CC1.
What is the InChIKey of 2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide?
The InChIKey is ASXXXKKFWFXHCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25F3N4O3S/c1-14(2)27-9-11-28(12-10-27)32(30,31)17-6-4-16(5-7-17)26-20(29)18-8-3-15(13-19(18)25)21(22,23)24/h3-8,13-14H,9-12,25H2,1-2H3,(H,26,29).
What are the key properties of 2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide?
2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide has a molecular weight of 470.52 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(4-propan-2-ylpiperazin-1-yl)sulfonylphenyl]-4-(trifluoromethyl)benzamide is sourced from PubChem (CID 122189192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).