N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide

C17H16F2N4O3S — CID 163233983

IUPACN-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)C1
InChIInChI=1S/C17H16F2N4O3S/c1-27(25,26)21-11-8-22(9-11)12-2-3-15-10(4-12)7-20-23(15)13-5-14(18)17(19)16(24)6-13/h2-7,11,21,24H,8-9H2,1H3
InChIKeyKWLOMWDVRBYTQT-UHFFFAOYSA-N
MW394.40 g/mol
LogP1.75
Rot. Bonds4

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

N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide (PubChem CID 163233983) has the molecular formula C17H16F2N4O3S and a molecular weight of 394.40 g/mol. Its IUPAC name is N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide
PubChem CID163233983
Molecular FormulaC17H16F2N4O3S
Molecular Weight394.40 g/mol
Exact Mass394.09
IUPAC NameN-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide
SMILESCS(=O)(=O)NC1CN(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)C1
InChIInChI=1S/C17H16F2N4O3S/c1-27(25,26)21-11-8-22(9-11)12-2-3-15-10(4-12)7-20-23(15)13-5-14(18)17(19)16(24)6-13/h2-7,11,21,24H,8-9H2,1H3
InChIKeyKWLOMWDVRBYTQT-UHFFFAOYSA-N
XLogP1.75
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide?
The IUPAC name of N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide (CID 163233983) is N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide.
What is the SMILES notation for N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide?
The canonical SMILES for N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide is CS(=O)(=O)NC1CN(c2ccc3c(cnn3-c3cc(O)c(F)c(F)c3)c2)C1.
What is the InChIKey of N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide?
The InChIKey is KWLOMWDVRBYTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16F2N4O3S/c1-27(25,26)21-11-8-22(9-11)12-2-3-15-10(4-12)7-20-23(15)13-5-14(18)17(19)16(24)6-13/h2-7,11,21,24H,8-9H2,1H3.
What are the key properties of N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide?
N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide has a molecular weight of 394.40 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[1-(3,4-difluoro-5-hydroxyphenyl)indazol-5-yl]azetidin-3-yl]methanesulfonamide is sourced from PubChem (CID 163233983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).