benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

C42H38Cl2F6N8O9S2 — CID 159830620

IUPACbenzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.[H]N=S(=O)(O)c1ccccc1
InChIInChI=1S/C21H18ClF3N4O4S.C15H13ClF3N3O3.C6H7NO2S/c22-18-15(19(30)28-34(31,32)14-4-2-1-3-5-14)6-7-16(26-18)29-12-8-17(27-29)33-13-11-20(9-10-20)21(23,24)25;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;7-10(8,9)6-4-2-1-3-5-6/h1-8,12H,9-11,13H2,(H,28,30);1-3,7H,4-6,8H2,(H,23,24);1-5H,(H2,7,8,9)
InChIKeyNNKLHRVKKMBVJO-UHFFFAOYSA-N
MW1047.84 g/mol
LogP9.45
Rot. Bonds15

About benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid

benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (PubChem CID 159830620) has the molecular formula C42H38Cl2F6N8O9S2 and a molecular weight of 1047.84 g/mol. Its IUPAC name is benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Namebenzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
PubChem CID159830620
Molecular FormulaC42H38Cl2F6N8O9S2
Molecular Weight1047.84 g/mol
Exact Mass1046.15
IUPAC Namebenzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.[H]N=S(=O)(O)c1ccccc1
InChIInChI=1S/C21H18ClF3N4O4S.C15H13ClF3N3O3.C6H7NO2S/c22-18-15(19(30)28-34(31,32)14-4-2-1-3-5-14)6-7-16(26-18)29-12-8-17(27-29)33-13-11-20(9-10-20)21(23,24)25;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;7-10(8,9)6-4-2-1-3-5-6/h1-8,12H,9-11,13H2,(H,28,30);1-3,7H,4-6,8H2,(H,23,24);1-5H,(H2,7,8,9)
InChIKeyNNKLHRVKKMBVJO-UHFFFAOYSA-N
XLogP9.45
TPSA241.57 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds15
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001047.84
LogP ≤ 59.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The IUPAC name of benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid (CID 159830620) is benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid.
What is the SMILES notation for benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The canonical SMILES for benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is O=C(NS(=O)(=O)c1ccccc1)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.O=C(O)c1ccc(-n2ccc(OCCC3(C(F)(F)F)CC3)n2)nc1Cl.[H]N=S(=O)(O)c1ccccc1.
What is the InChIKey of benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
The InChIKey is NNKLHRVKKMBVJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF3N4O4S.C15H13ClF3N3O3.C6H7NO2S/c22-18-15(19(30)28-34(31,32)14-4-2-1-3-5-14)6-7-16(26-18)29-12-8-17(27-29)33-13-11-20(9-10-20)21(23,24)25;16-12-9(13(23)24)1-2-10(20-12)22-7-3-11(21-22)25-8-6-14(4-5-14)15(17,18)19;7-10(8,9)6-4-2-1-3-5-6/h1-8,12H,9-11,13H2,(H,28,30);1-3,7H,4-6,8H2,(H,23,24);1-5H,(H2,7,8,9).
What are the key properties of benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid?
benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid has a molecular weight of 1047.84 g/mol, XLogP of 9.45, 15 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for benzenesulfonimidic acid;N-(benzenesulfonyl)-2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxamide;2-chloro-6-[3-[2-[1-(trifluoromethyl)cyclopropyl]ethoxy]pyrazol-1-yl]pyridine-3-carboxylic acid is sourced from PubChem (CID 159830620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).