N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide

C26H28ClFN6O3S — CID 24873170

IUPACN-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cncc(Cl)n3)cc2)CC1)N1CCCc2cc(F)ccc21
InChIInChI=1S/C26H28ClFN6O3S/c1-18(34-10-2-3-19-15-20(28)4-9-23(19)34)26(35)33-13-11-32(12-14-33)21-5-7-22(8-6-21)38(36,37)31-25-17-29-16-24(27)30-25/h4-9,15-18H,2-3,10-14H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeyQHBJUWKAVRQWFL-SFHVURJKSA-N
MW559.07 g/mol
LogP3.56
Rot. Bonds6

About N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide

N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide (PubChem CID 24873170) has the molecular formula C26H28ClFN6O3S and a molecular weight of 559.07 g/mol. Its IUPAC name is N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide
PubChem CID24873170
Molecular FormulaC26H28ClFN6O3S
Molecular Weight559.07 g/mol
Exact Mass558.16
IUPAC NameN-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cncc(Cl)n3)cc2)CC1)N1CCCc2cc(F)ccc21
InChIInChI=1S/C26H28ClFN6O3S/c1-18(34-10-2-3-19-15-20(28)4-9-23(19)34)26(35)33-13-11-32(12-14-33)21-5-7-22(8-6-21)38(36,37)31-25-17-29-16-24(27)30-25/h4-9,15-18H,2-3,10-14H2,1H3,(H,30,31)/t18-/m0/s1
InChIKeyQHBJUWKAVRQWFL-SFHVURJKSA-N
XLogP3.56
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500559.07
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?
The IUPAC name of N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide (CID 24873170) is N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide.
What is the SMILES notation for N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?
The canonical SMILES for N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cncc(Cl)n3)cc2)CC1)N1CCCc2cc(F)ccc21.
What is the InChIKey of N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?
The InChIKey is QHBJUWKAVRQWFL-SFHVURJKSA-N. The full InChI is InChI=1S/C26H28ClFN6O3S/c1-18(34-10-2-3-19-15-20(28)4-9-23(19)34)26(35)33-13-11-32(12-14-33)21-5-7-22(8-6-21)38(36,37)31-25-17-29-16-24(27)30-25/h4-9,15-18H,2-3,10-14H2,1H3,(H,30,31)/t18-/m0/s1.
What are the key properties of N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide?
N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide has a molecular weight of 559.07 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-chloropyrazin-2-yl)-4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]benzenesulfonamide is sourced from PubChem (CID 24873170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).