1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide

C18H18F2N4O3S — CID 163233940

IUPAC1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide
SMILESCN(C)S(=O)(=O)C1CN(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)C1
InChIInChI=1S/C18H18F2N4O3S/c1-22(2)28(26,27)14-9-23(10-14)12-3-4-16-11(5-12)8-21-24(16)13-6-15(19)18(20)17(25)7-13/h3-8,14,25H,9-10H2,1-2H3
InChIKeyUBZRALPQFCBJDL-UHFFFAOYSA-N
MW408.43 g/mol
LogP2.09
Rot. Bonds4

About 1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide

1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide (PubChem CID 163233940) has the molecular formula C18H18F2N4O3S and a molecular weight of 408.43 g/mol. Its IUPAC name is 1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide.

Molecular Properties

Compound Name1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide
PubChem CID163233940
Molecular FormulaC18H18F2N4O3S
Molecular Weight408.43 g/mol
Exact Mass408.11
IUPAC Name1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide
SMILESCN(C)S(=O)(=O)C1CN(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)C1
InChIInChI=1S/C18H18F2N4O3S/c1-22(2)28(26,27)14-9-23(10-14)12-3-4-16-11(5-12)8-21-24(16)13-6-15(19)18(20)17(25)7-13/h3-8,14,25H,9-10H2,1-2H3
InChIKeyUBZRALPQFCBJDL-UHFFFAOYSA-N
XLogP2.09
TPSA78.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.43
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide?
The IUPAC name of 1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide (CID 163233940) is 1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide.
What is the SMILES notation for 1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide?
The canonical SMILES for 1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide is CN(C)S(=O)(=O)C1CN(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)C1.
What is the InChIKey of 1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide?
The InChIKey is UBZRALPQFCBJDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N4O3S/c1-22(2)28(26,27)14-9-23(10-14)12-3-4-16-11(5-12)8-21-24(16)13-6-15(19)18(20)17(25)7-13/h3-8,14,25H,9-10H2,1-2H3.
What are the key properties of 1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide?
1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide has a molecular weight of 408.43 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]-N,N-dimethylazetidine-3-sulfonamide is sourced from PubChem (CID 163233940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).