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

C30H22F2N6O3S — CID 74539799

IUPAC2,4-difluoro-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)cc1F
InChIInChI=1S/C30H22F2N6O3S/c1-41-30-28(37-42(39,40)29-9-7-23(31)14-26(29)32)13-22(15-35-30)21-6-8-27-25(12-21)24(10-11-34-27)20-4-2-19(3-5-20)16-38-18-33-17-36-38/h2-15,17-18,37H,16H2,1H3
InChIKeyAQYTWWQAZAOONP-UHFFFAOYSA-N
MW584.61 g/mol
LogP5.69
Rot. Bonds8

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

2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (PubChem CID 74539799) has the molecular formula C30H22F2N6O3S and a molecular weight of 584.61 g/mol. Its IUPAC name is 2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide.

Molecular Properties

Compound Name2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide
PubChem CID74539799
Molecular FormulaC30H22F2N6O3S
Molecular Weight584.61 g/mol
Exact Mass584.14
IUPAC Name2,4-difluoro-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)cc1F
InChIInChI=1S/C30H22F2N6O3S/c1-41-30-28(37-42(39,40)29-9-7-23(31)14-26(29)32)13-22(15-35-30)21-6-8-27-25(12-21)24(10-11-34-27)20-4-2-19(3-5-20)16-38-18-33-17-36-38/h2-15,17-18,37H,16H2,1H3
InChIKeyAQYTWWQAZAOONP-UHFFFAOYSA-N
XLogP5.69
TPSA111.89 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.61
LogP ≤ 55.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The IUPAC name of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide (CID 74539799) is 2,4-difluoro-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 2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The canonical SMILES for 2,4-difluoro-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)cc1F.
What is the InChIKey of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
The InChIKey is AQYTWWQAZAOONP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22F2N6O3S/c1-41-30-28(37-42(39,40)29-9-7-23(31)14-26(29)32)13-22(15-35-30)21-6-8-27-25(12-21)24(10-11-34-27)20-4-2-19(3-5-20)16-38-18-33-17-36-38/h2-15,17-18,37H,16H2,1H3.
What are the key properties of 2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide?
2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide has a molecular weight of 584.61 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-difluoro-N-[2-methoxy-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 74539799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).