N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide

C21H15FN4O3S — CID 167806578

IUPACN-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCc1ccc(F)c(-c2cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)n[nH]2)c1
InChIInChI=1S/C21H15FN4O3S/c1-11-5-6-15(22)14(9-11)17-10-19(25-24-17)26-30(28,29)18-8-7-16-20-12(18)3-2-4-13(20)21(27)23-16/h2-10H,1H3,(H,23,27)(H2,24,25,26)
InChIKeyKNCRCNTZGMNFNZ-UHFFFAOYSA-N
MW422.44 g/mol
LogP4.04
Rot. Bonds4

About N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide

N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide (PubChem CID 167806578) has the molecular formula C21H15FN4O3S and a molecular weight of 422.44 g/mol. Its IUPAC name is N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
PubChem CID167806578
Molecular FormulaC21H15FN4O3S
Molecular Weight422.44 g/mol
Exact Mass422.08
IUPAC NameN-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCc1ccc(F)c(-c2cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)n[nH]2)c1
InChIInChI=1S/C21H15FN4O3S/c1-11-5-6-15(22)14(9-11)17-10-19(25-24-17)26-30(28,29)18-8-7-16-20-12(18)3-2-4-13(20)21(27)23-16/h2-10H,1H3,(H,23,27)(H2,24,25,26)
InChIKeyKNCRCNTZGMNFNZ-UHFFFAOYSA-N
XLogP4.04
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.44
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The IUPAC name of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide (CID 167806578) is N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide is Cc1ccc(F)c(-c2cc(NS(=O)(=O)c3ccc4c5c(cccc35)C(=O)N4)n[nH]2)c1.
What is the InChIKey of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The InChIKey is KNCRCNTZGMNFNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15FN4O3S/c1-11-5-6-15(22)14(9-11)17-10-19(25-24-17)26-30(28,29)18-8-7-16-20-12(18)3-2-4-13(20)21(27)23-16/h2-10H,1H3,(H,23,27)(H2,24,25,26).
What are the key properties of N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide has a molecular weight of 422.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(2-fluoro-5-methylphenyl)-1H-pyrazol-3-yl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 167806578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).