N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

C21H13F6N3O3S — CID 87594798

IUPACN-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESO=c1[nH]n(Cc2ccc(F)c(F)c2)c2ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C21H13F6N3O3S/c22-16-5-3-13(9-15(16)21(25,26)27)34(32,33)29-12-2-6-19-14(8-12)20(31)28-30(19)10-11-1-4-17(23)18(24)7-11/h1-9,29H,10H2,(H,28,31)
InChIKeyBVUYANHWVLGQIC-UHFFFAOYSA-N
MW501.41 g/mol
LogP4.61
Rot. Bonds5

About N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide

N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 87594798) has the molecular formula C21H13F6N3O3S and a molecular weight of 501.41 g/mol. Its IUPAC name is N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
PubChem CID87594798
Molecular FormulaC21H13F6N3O3S
Molecular Weight501.41 g/mol
Exact Mass501.06
IUPAC NameN-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
SMILESO=c1[nH]n(Cc2ccc(F)c(F)c2)c2ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)cc12
InChIInChI=1S/C21H13F6N3O3S/c22-16-5-3-13(9-15(16)21(25,26)27)34(32,33)29-12-2-6-19-14(8-12)20(31)28-30(19)10-11-1-4-17(23)18(24)7-11/h1-9,29H,10H2,(H,28,31)
InChIKeyBVUYANHWVLGQIC-UHFFFAOYSA-N
XLogP4.61
TPSA83.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.41
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2,3-dichloro-N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-6-methylbenzenesulfonamide
CID 68838533
N-(1-benzyl-3-oxo-2H-indazol-5-yl)-3-phenoxybenzenesulfonamide
CID 11691332
N-(3,4-difluorophenyl)-3,4-difluorobenzenesulfonamide
CID 7788321
N-[4-fluoro-3-(trifluoromethyl)phenyl]-3,4-dimethylbenzenesulfonamide
CID 60596501
4-ethoxy-N-[4-fluoro-3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 28560515
N-[4-fluoro-3-(trifluoromethyl)phenyl]-2-oxo-3H-1,3-benzoxazole-6-sulfonamide
CID 92648168
N-(4-amino-3-nitrophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 47516585
2,4-dichloro-N-[1-(2-methylpropyl)-3-oxo-2H-indazol-5-yl]benzenesulfonamide
CID 11517216
3,4-difluoro-N-[4-(methylamino)phenyl]benzenesulfonamide
CID 43403537
N-(4-chloro-2-fluorophenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 60585547
N-(3,5-dimethoxyphenyl)-4-fluoro-3-(trifluoromethyl)benzenesulfonamide
CID 51125858
N-(3,4-difluorophenyl)-1,3-diethyl-2-oxobenzimidazole-5-sulfonamide
CID 17252079

Frequently Asked Questions

What is the IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide (CID 87594798) is N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is O=c1[nH]n(Cc2ccc(F)c(F)c2)c2ccc(NS(=O)(=O)c3ccc(F)c(C(F)(F)F)c3)cc12.
What is the InChIKey of N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BVUYANHWVLGQIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F6N3O3S/c22-16-5-3-13(9-15(16)21(25,26)27)34(32,33)29-12-2-6-19-14(8-12)20(31)28-30(19)10-11-1-4-17(23)18(24)7-11/h1-9,29H,10H2,(H,28,31).
What are the key properties of N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide?
N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 501.41 g/mol, XLogP of 4.61, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(3,4-difluorophenyl)methyl]-3-oxo-2H-indazol-5-yl]-4-fluoro-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 87594798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).