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

C26H27F4N5O3S2 — CID 58215287

IUPAC4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(C(F)(F)F)cs3)cc2)CC1)N1CCCc2cc(F)ccc21
InChIInChI=1S/C26H27F4N5O3S2/c1-17(35-10-2-3-18-15-19(27)4-9-22(18)35)24(36)34-13-11-33(12-14-34)20-5-7-21(8-6-20)40(37,38)32-25-31-23(16-39-25)26(28,29)30/h4-9,15-17H,2-3,10-14H2,1H3,(H,31,32)/t17-/m0/s1
InChIKeyXMHDQRWAZBXMEB-KRWDZBQOSA-N
MW597.66 g/mol
LogP4.59
Rot. Bonds6

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

4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide (PubChem CID 58215287) has the molecular formula C26H27F4N5O3S2 and a molecular weight of 597.66 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide
PubChem CID58215287
Molecular FormulaC26H27F4N5O3S2
Molecular Weight597.66 g/mol
Exact Mass597.15
IUPAC Name4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(C(F)(F)F)cs3)cc2)CC1)N1CCCc2cc(F)ccc21
InChIInChI=1S/C26H27F4N5O3S2/c1-17(35-10-2-3-18-15-19(27)4-9-22(18)35)24(36)34-13-11-33(12-14-34)20-5-7-21(8-6-20)40(37,38)32-25-31-23(16-39-25)26(28,29)30/h4-9,15-17H,2-3,10-14H2,1H3,(H,31,32)/t17-/m0/s1
InChIKeyXMHDQRWAZBXMEB-KRWDZBQOSA-N
XLogP4.59
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.66
LogP ≤ 54.59
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-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide (CID 58215287) is 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3nc(C(F)(F)F)cs3)cc2)CC1)N1CCCc2cc(F)ccc21.
What is the InChIKey of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
The InChIKey is XMHDQRWAZBXMEB-KRWDZBQOSA-N. The full InChI is InChI=1S/C26H27F4N5O3S2/c1-17(35-10-2-3-18-15-19(27)4-9-22(18)35)24(36)34-13-11-33(12-14-34)20-5-7-21(8-6-20)40(37,38)32-25-31-23(16-39-25)26(28,29)30/h4-9,15-17H,2-3,10-14H2,1H3,(H,31,32)/t17-/m0/s1.
What are the key properties of 4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide?
4-[4-[(2S)-2-(6-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide has a molecular weight of 597.66 g/mol, XLogP of 4.59, 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-fluoro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[4-(trifluoromethyl)-1,3-thiazol-2-yl]benzenesulfonamide is sourced from PubChem (CID 58215287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).