4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

C22H14Cl2F4N4O3S — CID 87190367

IUPAC4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(F)cc1C1C=NN=C1c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl2F4N4O3S/c1-35-19-5-2-12(25)7-14(19)15-10-30-31-20(15)21-18(6-11(23)9-29-21)32-36(33,34)13-3-4-17(24)16(8-13)22(26,27)28/h2-10,15,32H,1H3
InChIKeyZVGHFJYOYZJQNK-UHFFFAOYSA-N
MW561.34 g/mol
LogP5.93
Rot. Bonds6

About 4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide

4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 87190367) has the molecular formula C22H14Cl2F4N4O3S and a molecular weight of 561.34 g/mol. Its IUPAC name is 4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
PubChem CID87190367
Molecular FormulaC22H14Cl2F4N4O3S
Molecular Weight561.34 g/mol
Exact Mass560.01
IUPAC Name4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide
SMILESCOc1ccc(F)cc1C1C=NN=C1c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1
InChIInChI=1S/C22H14Cl2F4N4O3S/c1-35-19-5-2-12(25)7-14(19)15-10-30-31-20(15)21-18(6-11(23)9-29-21)32-36(33,34)13-3-4-17(24)16(8-13)22(26,27)28/h2-10,15,32H,1H3
InChIKeyZVGHFJYOYZJQNK-UHFFFAOYSA-N
XLogP5.93
TPSA93.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.34
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide (CID 87190367) is 4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is COc1ccc(F)cc1C1C=NN=C1c1ncc(Cl)cc1NS(=O)(=O)c1ccc(Cl)c(C(F)(F)F)c1.
What is the InChIKey of 4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is ZVGHFJYOYZJQNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Cl2F4N4O3S/c1-35-19-5-2-12(25)7-14(19)15-10-30-31-20(15)21-18(6-11(23)9-29-21)32-36(33,34)13-3-4-17(24)16(8-13)22(26,27)28/h2-10,15,32H,1H3.
What are the key properties of 4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide?
4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 561.34 g/mol, XLogP of 5.93, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[5-chloro-2-[4-(5-fluoro-2-methoxyphenyl)-4H-pyrazol-3-yl]-3-pyridinyl]-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87190367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).