N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide

C22H18N4O3S — CID 52699479

IUPACN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCc1cc(C)n(-c2ccccc2NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)n1
InChIInChI=1S/C22H18N4O3S/c1-13-12-14(2)26(24-13)19-9-4-3-8-17(19)25-30(28,29)20-11-10-18-21-15(20)6-5-7-16(21)22(27)23-18/h3-12,25H,1-2H3,(H,23,27)
InChIKeyVEUAKWVQQKRCFE-UHFFFAOYSA-N
MW418.48 g/mol
LogP4.01
Rot. Bonds4

About N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide

N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide (PubChem CID 52699479) has the molecular formula C22H18N4O3S and a molecular weight of 418.48 g/mol. Its IUPAC name is N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide.

Molecular Properties

Compound NameN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
PubChem CID52699479
Molecular FormulaC22H18N4O3S
Molecular Weight418.48 g/mol
Exact Mass418.11
IUPAC NameN-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide
SMILESCc1cc(C)n(-c2ccccc2NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)n1
InChIInChI=1S/C22H18N4O3S/c1-13-12-14(2)26(24-13)19-9-4-3-8-17(19)25-30(28,29)20-11-10-18-21-15(20)6-5-7-16(21)22(27)23-18/h3-12,25H,1-2H3,(H,23,27)
InChIKeyVEUAKWVQQKRCFE-UHFFFAOYSA-N
XLogP4.01
TPSA93.09 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The IUPAC name of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide (CID 52699479) is N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide.
What is the SMILES notation for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The canonical SMILES for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide is Cc1cc(C)n(-c2ccccc2NS(=O)(=O)c2ccc3c4c(cccc24)C(=O)N3)n1.
What is the InChIKey of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
The InChIKey is VEUAKWVQQKRCFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N4O3S/c1-13-12-14(2)26(24-13)19-9-4-3-8-17(19)25-30(28,29)20-11-10-18-21-15(20)6-5-7-16(21)22(27)23-18/h3-12,25H,1-2H3,(H,23,27).
What are the key properties of N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide?
N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide has a molecular weight of 418.48 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,5-dimethylpyrazol-1-yl)phenyl]-2-oxo-1H-benzo[cd]indole-6-sulfonamide is sourced from PubChem (CID 52699479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).