4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide

C26H29ClN6O3S — CID 58215245

IUPAC4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccnn3)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C26H29ClN6O3S/c1-19(33-13-3-4-20-18-21(27)6-11-24(20)33)26(34)32-16-14-31(15-17-32)22-7-9-23(10-8-22)37(35,36)30-25-5-2-12-28-29-25/h2,5-12,18-19H,3-4,13-17H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyAKFNLRUEUIDCMF-IBGZPJMESA-N
MW541.08 g/mol
LogP3.42
Rot. Bonds6

About 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide (PubChem CID 58215245) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide
PubChem CID58215245
Molecular FormulaC26H29ClN6O3S
Molecular Weight541.08 g/mol
Exact Mass540.17
IUPAC Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccnn3)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C26H29ClN6O3S/c1-19(33-13-3-4-20-18-21(27)6-11-24(20)33)26(34)32-16-14-31(15-17-32)22-7-9-23(10-8-22)37(35,36)30-25-5-2-12-28-29-25/h2,5-12,18-19H,3-4,13-17H2,1H3,(H,29,30)/t19-/m0/s1
InChIKeyAKFNLRUEUIDCMF-IBGZPJMESA-N
XLogP3.42
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.08
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide (CID 58215245) is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide.
What is the SMILES notation for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cccnn3)cc2)CC1)N1CCCc2cc(Cl)ccc21.
What is the InChIKey of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide?
The InChIKey is AKFNLRUEUIDCMF-IBGZPJMESA-N. The full InChI is InChI=1S/C26H29ClN6O3S/c1-19(33-13-3-4-20-18-21(27)6-11-24(20)33)26(34)32-16-14-31(15-17-32)22-7-9-23(10-8-22)37(35,36)30-25-5-2-12-28-29-25/h2,5-12,18-19H,3-4,13-17H2,1H3,(H,29,30)/t19-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide?
4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide has a molecular weight of 541.08 g/mol, XLogP of 3.42, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-pyridazin-3-ylbenzenesulfonamide is sourced from PubChem (CID 58215245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).