4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

C27H29ClFN5O3S — CID 58215434

IUPAC4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C27H29ClFN5O3S/c1-19(34-12-2-3-20-17-21(28)4-10-25(20)34)27(35)33-15-13-32(14-16-33)23-6-8-24(9-7-23)38(36,37)31-26-11-5-22(29)18-30-26/h4-11,17-19H,2-3,12-16H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyOPSJKNSPIXWGJI-IBGZPJMESA-N
MW558.08 g/mol
LogP4.16
Rot. Bonds6

About 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (PubChem CID 58215434) has the molecular formula C27H29ClFN5O3S and a molecular weight of 558.08 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
PubChem CID58215434
Molecular FormulaC27H29ClFN5O3S
Molecular Weight558.08 g/mol
Exact Mass557.17
IUPAC Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(F)cn3)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C27H29ClFN5O3S/c1-19(34-12-2-3-20-17-21(28)4-10-25(20)34)27(35)33-15-13-32(14-16-33)23-6-8-24(9-7-23)38(36,37)31-26-11-5-22(29)18-30-26/h4-11,17-19H,2-3,12-16H2,1H3,(H,30,31)/t19-/m0/s1
InChIKeyOPSJKNSPIXWGJI-IBGZPJMESA-N
XLogP4.16
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.08
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide (CID 58215434) is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(F)cn3)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-(5-fluoro-2-pyridinyl)benzenesulfonamide?
The InChIKey is OPSJKNSPIXWGJI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H29ClFN5O3S/c1-19(34-12-2-3-20-17-21(28)4-10-25(20)34)27(35)33-15-13-32(14-16-33)23-6-8-24(9-7-23)38(36,37)31-26-11-5-22(29)18-30-26/h4-11,17-19H,2-3,12-16H2,1H3,(H,30,31)/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-(5-fluoro-2-pyridinyl)benzenesulfonamide?
4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-(5-fluoro-2-pyridinyl)benzenesulfonamide has a molecular weight of 558.08 g/mol, XLogP of 4.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 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-(5-fluoro-2-pyridinyl)benzenesulfonamide is sourced from PubChem (CID 58215434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).