3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid

C23H18ClF3N6O6S2 — CID 135998467

IUPAC3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid
SMILESCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1/N=N/c1c(N)[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c1=O
InChIInChI=1S/C23H18ClF3N6O6S2/c1-32(14-8-6-13(7-9-14)23(25,26)27)40(35,36)19-5-3-2-4-17(19)29-30-20-21(28)31-33(22(20)34)18-12-15(41(37,38)39)10-11-16(18)24/h2-12,31H,28H2,1H3,(H,37,38,39)/b30-29+
InChIKeyGZYWZGRFWHFCIC-QVIHXGFCSA-N
MW631.01 g/mol
LogP4.91
Rot. Bonds7

About 3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid

3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid (PubChem CID 135998467) has the molecular formula C23H18ClF3N6O6S2 and a molecular weight of 631.01 g/mol. Its IUPAC name is 3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid.

Molecular Properties

Compound Name3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid
PubChem CID135998467
Molecular FormulaC23H18ClF3N6O6S2
Molecular Weight631.01 g/mol
Exact Mass630.04
IUPAC Name3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid
SMILESCN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1/N=N/c1c(N)[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c1=O
InChIInChI=1S/C23H18ClF3N6O6S2/c1-32(14-8-6-13(7-9-14)23(25,26)27)40(35,36)19-5-3-2-4-17(19)29-30-20-21(28)31-33(22(20)34)18-12-15(41(37,38)39)10-11-16(18)24/h2-12,31H,28H2,1H3,(H,37,38,39)/b30-29+
InChIKeyGZYWZGRFWHFCIC-QVIHXGFCSA-N
XLogP4.91
TPSA180.28 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500631.01
LogP ≤ 54.91
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid?
The IUPAC name of 3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid (CID 135998467) is 3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid.
What is the SMILES notation for 3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid?
The canonical SMILES for 3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid is CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccccc1/N=N/c1c(N)[nH]n(-c2cc(S(=O)(=O)O)ccc2Cl)c1=O.
What is the InChIKey of 3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid?
The InChIKey is GZYWZGRFWHFCIC-QVIHXGFCSA-N. The full InChI is InChI=1S/C23H18ClF3N6O6S2/c1-32(14-8-6-13(7-9-14)23(25,26)27)40(35,36)19-5-3-2-4-17(19)29-30-20-21(28)31-33(22(20)34)18-12-15(41(37,38)39)10-11-16(18)24/h2-12,31H,28H2,1H3,(H,37,38,39)/b30-29+.
What are the key properties of 3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid?
3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid has a molecular weight of 631.01 g/mol, XLogP of 4.91, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-amino-4-[[2-[methyl-[4-(trifluoromethyl)phenyl]sulfamoyl]phenyl]diazenyl]-3-oxo-1H-pyrazol-2-yl]-4-chlorobenzenesulfonic acid is sourced from PubChem (CID 135998467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).