[4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate

C32H19Cl2F6N5O9S2 — CID 162614172

IUPAC[4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate
SMILESNC(=O)c1cncc(NS(=O)(=O)c2cc(Cl)c(-c3ccc(OC(=O)c4cncc(NS(=O)(=O)c5cc(Cl)ccc5OC(F)(F)F)c4)cc3)cc2OC(F)(F)F)c1
InChIInChI=1S/C32H19Cl2F6N5O9S2/c33-19-3-6-25(53-31(35,36)37)27(9-19)55(48,49)45-21-8-18(13-43-15-21)30(47)52-22-4-1-16(2-5-22)23-10-26(54-32(38,39)40)28(11-24(23)34)56(50,51)44-20-7-17(29(41)46)12-42-14-20/h1-15,44-45H,(H2,41,46)
InChIKeyGIRBWBXWHPNHSS-UHFFFAOYSA-N
MW866.56 g/mol
LogP7.17
Rot. Bonds12

About [4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate

[4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate (PubChem CID 162614172) has the molecular formula C32H19Cl2F6N5O9S2 and a molecular weight of 866.56 g/mol. Its IUPAC name is [4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate
PubChem CID162614172
Molecular FormulaC32H19Cl2F6N5O9S2
Molecular Weight866.56 g/mol
Exact Mass864.99
IUPAC Name[4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate
SMILESNC(=O)c1cncc(NS(=O)(=O)c2cc(Cl)c(-c3ccc(OC(=O)c4cncc(NS(=O)(=O)c5cc(Cl)ccc5OC(F)(F)F)c4)cc3)cc2OC(F)(F)F)c1
InChIInChI=1S/C32H19Cl2F6N5O9S2/c33-19-3-6-25(53-31(35,36)37)27(9-19)55(48,49)45-21-8-18(13-43-15-21)30(47)52-22-4-1-16(2-5-22)23-10-26(54-32(38,39)40)28(11-24(23)34)56(50,51)44-20-7-17(29(41)46)12-42-14-20/h1-15,44-45H,(H2,41,46)
InChIKeyGIRBWBXWHPNHSS-UHFFFAOYSA-N
XLogP7.17
TPSA205.97 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500866.56
LogP ≤ 57.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl 5-[[2-methoxy-5-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate
CID 71724734
2,4,5-trichloro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 22203302
5-chloro-2-methoxy-N-(5-methyl-3-pyridinyl)benzenesulfonamide
CID 110727388
2,4-dichloro-1-[4-(trifluoromethoxy)phenyl]benzene
CID 119008449
5-chloro-N-[5-(3-chlorophenyl)-3-pyridinyl]-2-methoxybenzenesulfonamide
CID 56684237
5-[[3-(chloromethoxy)phenyl]sulfonylamino]pyridine-3-carboxamide
CID 175499222
3-[(2-amino-5-chlorophenyl)sulfonylamino]benzamide
CID 61107535
(4-aminophenyl) 4-[4-(2,4-dichlorophenoxy)carbonylphenyl]benzoate
CID 68526564
5-chloro-N-[(5S,7R)-5-hydroxy-2-oxo-9-oxa-3,11-diazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]-2-(trifluoromethoxy)benzenesulfonamide
CID 146444080
N-[3-chloro-4-[4-(trifluoromethoxy)phenyl]phenyl]methanesulfonamide
CID 46191486
5-[[2-chloro-5-(trifluoromethyl)phenyl]sulfonylamino]benzene-1,3-dicarboxamide
CID 2101092
2,5-dimethoxy-N-[5-[4-(trifluoromethyl)phenyl]-3-pyridinyl]benzenesulfonamide
CID 56684295

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate?
The IUPAC name of [4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate (CID 162614172) is [4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate.
What is the SMILES notation for [4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate?
The canonical SMILES for [4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate is NC(=O)c1cncc(NS(=O)(=O)c2cc(Cl)c(-c3ccc(OC(=O)c4cncc(NS(=O)(=O)c5cc(Cl)ccc5OC(F)(F)F)c4)cc3)cc2OC(F)(F)F)c1.
What is the InChIKey of [4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate?
The InChIKey is GIRBWBXWHPNHSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H19Cl2F6N5O9S2/c33-19-3-6-25(53-31(35,36)37)27(9-19)55(48,49)45-21-8-18(13-43-15-21)30(47)52-22-4-1-16(2-5-22)23-10-26(54-32(38,39)40)28(11-24(23)34)56(50,51)44-20-7-17(29(41)46)12-42-14-20/h1-15,44-45H,(H2,41,46).
What are the key properties of [4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate?
[4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate has a molecular weight of 866.56 g/mol, XLogP of 7.17, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-[(5-carbamoyl-3-pyridinyl)sulfamoyl]-2-chloro-5-(trifluoromethoxy)phenyl]phenyl] 5-[[5-chloro-2-(trifluoromethoxy)phenyl]sulfonylamino]pyridine-3-carboxylate is sourced from PubChem (CID 162614172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).