2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide

C20H21N3O4S — CID 146404206

IUPAC2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide
SMILESCc1c2cc(S(=O)(=O)c3ccccc3C(N)=O)ccc2nn1C1CCOCC1
InChIInChI=1S/C20H21N3O4S/c1-13-17-12-15(28(25,26)19-5-3-2-4-16(19)20(21)24)6-7-18(17)22-23(13)14-8-10-27-11-9-14/h2-7,12,14H,8-11H2,1H3,(H2,21,24)
InChIKeyXKAFNIWILIWQAJ-UHFFFAOYSA-N
MW399.47 g/mol
LogP2.63
Rot. Bonds4

About 2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide

2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide (PubChem CID 146404206) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide.

Molecular Properties

Compound Name2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide
PubChem CID146404206
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC Name2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide
SMILESCc1c2cc(S(=O)(=O)c3ccccc3C(N)=O)ccc2nn1C1CCOCC1
InChIInChI=1S/C20H21N3O4S/c1-13-17-12-15(28(25,26)19-5-3-2-4-16(19)20(21)24)6-7-18(17)22-23(13)14-8-10-27-11-9-14/h2-7,12,14H,8-11H2,1H3,(H2,21,24)
InChIKeyXKAFNIWILIWQAJ-UHFFFAOYSA-N
XLogP2.63
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide?
The IUPAC name of 2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide (CID 146404206) is 2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide.
What is the SMILES notation for 2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide?
The canonical SMILES for 2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide is Cc1c2cc(S(=O)(=O)c3ccccc3C(N)=O)ccc2nn1C1CCOCC1.
What is the InChIKey of 2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide?
The InChIKey is XKAFNIWILIWQAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O4S/c1-13-17-12-15(28(25,26)19-5-3-2-4-16(19)20(21)24)6-7-18(17)22-23(13)14-8-10-27-11-9-14/h2-7,12,14H,8-11H2,1H3,(H2,21,24).
What are the key properties of 2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide?
2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide has a molecular weight of 399.47 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-methyl-2-(oxan-4-yl)indazol-5-yl]sulfonylbenzamide is sourced from PubChem (CID 146404206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).