[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine

C21H19ClFN3O3S2 — CID 58054421

IUPAC[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine
SMILESCOc1ccc(F)c2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN)c1
InChIInChI=1S/C21H19ClFN3O3S2/c1-29-17-6-5-15(23)21-20(17)16(12-31(27,28)19-8-7-18(22)30-19)25-26(21)11-14-4-2-3-13(9-14)10-24/h2-9H,10-12,24H2,1H3
InChIKeyIYRXGUDRWMLNOA-UHFFFAOYSA-N
MW479.99 g/mol
LogP4.38
Rot. Bonds7

About [3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine

[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine (PubChem CID 58054421) has the molecular formula C21H19ClFN3O3S2 and a molecular weight of 479.99 g/mol. Its IUPAC name is [3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine.

Molecular Properties

Compound Name[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine
PubChem CID58054421
Molecular FormulaC21H19ClFN3O3S2
Molecular Weight479.99 g/mol
Exact Mass479.05
IUPAC Name[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine
SMILESCOc1ccc(F)c2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN)c1
InChIInChI=1S/C21H19ClFN3O3S2/c1-29-17-6-5-15(23)21-20(17)16(12-31(27,28)19-8-7-18(22)30-19)25-26(21)11-14-4-2-3-13(9-14)10-24/h2-9H,10-12,24H2,1H3
InChIKeyIYRXGUDRWMLNOA-UHFFFAOYSA-N
XLogP4.38
TPSA87.21 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.99
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine?
The IUPAC name of [3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine (CID 58054421) is [3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine.
What is the SMILES notation for [3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine?
The canonical SMILES for [3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine is COc1ccc(F)c2c1c(CS(=O)(=O)c1ccc(Cl)s1)nn2Cc1cccc(CN)c1.
What is the InChIKey of [3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine?
The InChIKey is IYRXGUDRWMLNOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN3O3S2/c1-29-17-6-5-15(23)21-20(17)16(12-31(27,28)19-8-7-18(22)30-19)25-26(21)11-14-4-2-3-13(9-14)10-24/h2-9H,10-12,24H2,1H3.
What are the key properties of [3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine?
[3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine has a molecular weight of 479.99 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[3-[(5-chlorothiophen-2-yl)sulfonylmethyl]-7-fluoro-4-methoxyindazol-1-yl]methyl]phenyl]methanamine is sourced from PubChem (CID 58054421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).