N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide

C21H14F2N4O3S — CID 154857666

IUPACN-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5cccc(F)c5F)[nH]n4)ccc1c23
InChIInChI=1S/C21H14F2N4O3S/c1-27-16-8-9-17(12-5-2-6-13(19(12)16)21(27)28)31(29,30)26-18-10-15(24-25-18)11-4-3-7-14(22)20(11)23/h2-10H,1H3,(H2,24,25,26)
InChIKeyFURIMGGICRITRL-UHFFFAOYSA-N
MW440.43 g/mol
LogP3.90
Rot. Bonds4

About N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide

N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide (PubChem CID 154857666) has the molecular formula C21H14F2N4O3S and a molecular weight of 440.43 g/mol. Its IUPAC name is N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
PubChem CID154857666
Molecular FormulaC21H14F2N4O3S
Molecular Weight440.43 g/mol
Exact Mass440.08
IUPAC NameN-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5cccc(F)c5F)[nH]n4)ccc1c23
InChIInChI=1S/C21H14F2N4O3S/c1-27-16-8-9-17(12-5-2-6-13(19(12)16)21(27)28)31(29,30)26-18-10-15(24-25-18)11-4-3-7-14(22)20(11)23/h2-10H,1H3,(H2,24,25,26)
InChIKeyFURIMGGICRITRL-UHFFFAOYSA-N
XLogP3.90
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.43
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide?
The IUPAC name of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide (CID 154857666) is N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide is CN1C(=O)c2cccc3c(S(=O)(=O)Nc4cc(-c5cccc(F)c5F)[nH]n4)ccc1c23.
What is the InChIKey of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide?
The InChIKey is FURIMGGICRITRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N4O3S/c1-27-16-8-9-17(12-5-2-6-13(19(12)16)21(27)28)31(29,30)26-18-10-15(24-25-18)11-4-3-7-14(22)20(11)23/h2-10H,1H3,(H2,24,25,26).
What are the key properties of N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide?
N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide has a molecular weight of 440.43 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2,3-difluorophenyl)-1H-pyrazol-3-yl]-1-methyl-2-oxobenzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 154857666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).