N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide

C29H19ClF2N6O2S — CID 74539108

IUPACN-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(Cn5cncn5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C29H19ClF2N6O2S/c30-29-27(37-41(39,40)28-8-6-22(31)13-25(28)32)12-21(14-35-29)20-5-7-26-24(11-20)23(9-10-34-26)19-3-1-18(2-4-19)15-38-17-33-16-36-38/h1-14,16-17,37H,15H2
InChIKeyUSSQVXKIHBYUDL-UHFFFAOYSA-N
MW589.03 g/mol
LogP6.34
Rot. Bonds7

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

N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (PubChem CID 74539108) has the molecular formula C29H19ClF2N6O2S and a molecular weight of 589.03 g/mol. Its IUPAC name is N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.

Molecular Properties

Compound NameN-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
PubChem CID74539108
Molecular FormulaC29H19ClF2N6O2S
Molecular Weight589.03 g/mol
Exact Mass588.09
IUPAC NameN-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide
SMILESO=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(Cn5cncn5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1F
InChIInChI=1S/C29H19ClF2N6O2S/c30-29-27(37-41(39,40)28-8-6-22(31)13-25(28)32)12-21(14-35-29)20-5-7-26-24(11-20)23(9-10-34-26)19-3-1-18(2-4-19)15-38-17-33-16-36-38/h1-14,16-17,37H,15H2
InChIKeyUSSQVXKIHBYUDL-UHFFFAOYSA-N
XLogP6.34
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.03
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The IUPAC name of N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide (CID 74539108) is N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide.
What is the SMILES notation for N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The canonical SMILES for N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is O=S(=O)(Nc1cc(-c2ccc3nccc(-c4ccc(Cn5cncn5)cc4)c3c2)cnc1Cl)c1ccc(F)cc1F.
What is the InChIKey of N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
The InChIKey is USSQVXKIHBYUDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19ClF2N6O2S/c30-29-27(37-41(39,40)28-8-6-22(31)13-25(28)32)12-21(14-35-29)20-5-7-26-24(11-20)23(9-10-34-26)19-3-1-18(2-4-19)15-38-17-33-16-36-38/h1-14,16-17,37H,15H2.
What are the key properties of N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide?
N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide has a molecular weight of 589.03 g/mol, XLogP of 6.34, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-chloro-5-[4-[4-(1,2,4-triazol-1-ylmethyl)phenyl]quinolin-6-yl]-3-pyridinyl]-2,4-difluorobenzenesulfonamide is sourced from PubChem (CID 74539108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).