4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

C30H23FN6O3S — CID 74539045

IUPAC4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(Cn5cncn5)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H23FN6O3S/c1-40-30-29(36-41(38,39)25-9-7-24(31)8-10-25)15-23(16-34-30)22-6-11-28-27(14-22)26(12-13-33-28)21-4-2-20(3-5-21)17-37-19-32-18-35-37/h2-16,18-19,36H,17H2,1H3
InChIKeyDXMVJFCSOHZNKG-UHFFFAOYSA-N
MW566.62 g/mol
LogP5.55
Rot. Bonds8

About 4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide

4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 74539045) has the molecular formula C30H23FN6O3S and a molecular weight of 566.62 g/mol. Its IUPAC name is 4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID74539045
Molecular FormulaC30H23FN6O3S
Molecular Weight566.62 g/mol
Exact Mass566.15
IUPAC Name4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
SMILESCOc1ncc(-c2ccc3nccc(-c4ccc(Cn5cncn5)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H23FN6O3S/c1-40-30-29(36-41(38,39)25-9-7-24(31)8-10-25)15-23(16-34-30)22-6-11-28-27(14-22)26(12-13-33-28)21-4-2-20(3-5-21)17-37-19-32-18-35-37/h2-16,18-19,36H,17H2,1H3
InChIKeyDXMVJFCSOHZNKG-UHFFFAOYSA-N
XLogP5.55
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.62
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 74539045) is 4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.
What is the SMILES notation for 4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is COc1ncc(-c2ccc3nccc(-c4ccc(Cn5cncn5)cc4)c3c2)cc1NS(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of 4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is DXMVJFCSOHZNKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23FN6O3S/c1-40-30-29(36-41(38,39)25-9-7-24(31)8-10-25)15-23(16-34-30)22-6-11-28-27(14-22)26(12-13-33-28)21-4-2-20(3-5-21)17-37-19-32-18-35-37/h2-16,18-19,36H,17H2,1H3.
What are the key properties of 4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 566.62 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 74539045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).