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

C27H28ClF3N6O3S — CID 58215189

IUPAC4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ncn3)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C27H28ClF3N6O3S/c1-18(37-10-2-3-19-15-20(28)4-9-23(19)37)26(38)36-13-11-35(12-14-36)21-5-7-22(8-6-21)41(39,40)34-25-16-24(27(29,30)31)32-17-33-25/h4-9,15-18H,2-3,10-14H2,1H3,(H,32,33,34)/t18-/m0/s1
InChIKeyASBYIDFCSPYPQS-SFHVURJKSA-N
MW609.07 g/mol
LogP4.44
Rot. Bonds6

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

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (PubChem CID 58215189) has the molecular formula C27H28ClF3N6O3S and a molecular weight of 609.07 g/mol. Its IUPAC name is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
PubChem CID58215189
Molecular FormulaC27H28ClF3N6O3S
Molecular Weight609.07 g/mol
Exact Mass608.16
IUPAC Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ncn3)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C27H28ClF3N6O3S/c1-18(37-10-2-3-19-15-20(28)4-9-23(19)37)26(38)36-13-11-35(12-14-36)21-5-7-22(8-6-21)41(39,40)34-25-16-24(27(29,30)31)32-17-33-25/h4-9,15-18H,2-3,10-14H2,1H3,(H,32,33,34)/t18-/m0/s1
InChIKeyASBYIDFCSPYPQS-SFHVURJKSA-N
XLogP4.44
TPSA98.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.07
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The IUPAC name of 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide (CID 58215189) is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3cc(C(F)(F)F)ncn3)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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
The InChIKey is ASBYIDFCSPYPQS-SFHVURJKSA-N. The full InChI is InChI=1S/C27H28ClF3N6O3S/c1-18(37-10-2-3-19-15-20(28)4-9-23(19)37)26(38)36-13-11-35(12-14-36)21-5-7-22(8-6-21)41(39,40)34-25-16-24(27(29,30)31)32-17-33-25/h4-9,15-18H,2-3,10-14H2,1H3,(H,32,33,34)/t18-/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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide?
4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide has a molecular weight of 609.07 g/mol, XLogP of 4.44, 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-[6-(trifluoromethyl)pyrimidin-4-yl]benzenesulfonamide is sourced from PubChem (CID 58215189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).