3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide

C26H25FN4O5S — CID 142797068

IUPAC3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide
SMILESCOc1ccc(C(N)=O)c(NC2CCOCC2)c1-c1n[nH]c2ccc(S(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C26H25FN4O5S/c1-35-22-8-6-19(26(28)32)24(29-16-9-11-36-12-10-16)23(22)25-20-14-18(5-7-21(20)30-31-25)37(33,34)17-4-2-3-15(27)13-17/h2-8,13-14,16,29H,9-12H2,1H3,(H2,28,32)(H,30,31)
InChIKeyQUJNSDBFRGQNSG-UHFFFAOYSA-N
MW524.57 g/mol
LogP3.90
Rot. Bonds7

About 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide

3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide (PubChem CID 142797068) has the molecular formula C26H25FN4O5S and a molecular weight of 524.57 g/mol. Its IUPAC name is 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide.

Molecular Properties

Compound Name3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide
PubChem CID142797068
Molecular FormulaC26H25FN4O5S
Molecular Weight524.57 g/mol
Exact Mass524.15
IUPAC Name3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide
SMILESCOc1ccc(C(N)=O)c(NC2CCOCC2)c1-c1n[nH]c2ccc(S(=O)(=O)c3cccc(F)c3)cc12
InChIInChI=1S/C26H25FN4O5S/c1-35-22-8-6-19(26(28)32)24(29-16-9-11-36-12-10-16)23(22)25-20-14-18(5-7-21(20)30-31-25)37(33,34)17-4-2-3-15(27)13-17/h2-8,13-14,16,29H,9-12H2,1H3,(H2,28,32)(H,30,31)
InChIKeyQUJNSDBFRGQNSG-UHFFFAOYSA-N
XLogP3.90
TPSA136.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.57
LogP ≤ 53.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide?
The IUPAC name of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide (CID 142797068) is 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide.
What is the SMILES notation for 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide?
The canonical SMILES for 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide is COc1ccc(C(N)=O)c(NC2CCOCC2)c1-c1n[nH]c2ccc(S(=O)(=O)c3cccc(F)c3)cc12.
What is the InChIKey of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide?
The InChIKey is QUJNSDBFRGQNSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25FN4O5S/c1-35-22-8-6-19(26(28)32)24(29-16-9-11-36-12-10-16)23(22)25-20-14-18(5-7-21(20)30-31-25)37(33,34)17-4-2-3-15(27)13-17/h2-8,13-14,16,29H,9-12H2,1H3,(H2,28,32)(H,30,31).
What are the key properties of 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide?
3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide has a molecular weight of 524.57 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-(3-fluorophenyl)sulfonyl-1H-indazol-3-yl]-4-methoxy-2-(oxan-4-ylamino)benzamide is sourced from PubChem (CID 142797068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).