1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide

C22H15F3N4O3S — CID 167757354

IUPAC1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(-n5nccc5C(F)(F)F)cc4)ccc1c23
InChIInChI=1S/C22H15F3N4O3S/c1-28-17-9-10-18(15-3-2-4-16(20(15)17)21(28)30)33(31,32)27-13-5-7-14(8-6-13)29-19(11-12-26-29)22(23,24)25/h2-12,27H,1H3
InChIKeyPRQLQZVSIRQMHQ-UHFFFAOYSA-N
MW472.45 g/mol
LogP4.44
Rot. Bonds4

About 1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide

1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide (PubChem CID 167757354) has the molecular formula C22H15F3N4O3S and a molecular weight of 472.45 g/mol. Its IUPAC name is 1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound Name1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide
PubChem CID167757354
Molecular FormulaC22H15F3N4O3S
Molecular Weight472.45 g/mol
Exact Mass472.08
IUPAC Name1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide
SMILESCN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(-n5nccc5C(F)(F)F)cc4)ccc1c23
InChIInChI=1S/C22H15F3N4O3S/c1-28-17-9-10-18(15-3-2-4-16(20(15)17)21(28)30)33(31,32)27-13-5-7-14(8-6-13)29-19(11-12-26-29)22(23,24)25/h2-12,27H,1H3
InChIKeyPRQLQZVSIRQMHQ-UHFFFAOYSA-N
XLogP4.44
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.45
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide?
The IUPAC name of 1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide (CID 167757354) is 1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for 1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide?
The canonical SMILES for 1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide is CN1C(=O)c2cccc3c(S(=O)(=O)Nc4ccc(-n5nccc5C(F)(F)F)cc4)ccc1c23.
What is the InChIKey of 1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide?
The InChIKey is PRQLQZVSIRQMHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N4O3S/c1-28-17-9-10-18(15-3-2-4-16(20(15)17)21(28)30)33(31,32)27-13-5-7-14(8-6-13)29-19(11-12-26-29)22(23,24)25/h2-12,27H,1H3.
What are the key properties of 1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide?
1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide has a molecular weight of 472.45 g/mol, XLogP of 4.44, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-oxo-N-[4-[5-(trifluoromethyl)pyrazol-1-yl]phenyl]benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 167757354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).