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

C28H29ClF3N5O3S — CID 58215202

IUPAC4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cn3)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C28H29ClF3N5O3S/c1-19(37-12-2-3-20-17-22(29)5-10-25(20)37)27(38)36-15-13-35(14-16-36)23-6-8-24(9-7-23)41(39,40)34-26-11-4-21(18-33-26)28(30,31)32/h4-11,17-19H,2-3,12-16H2,1H3,(H,33,34)/t19-/m0/s1
InChIKeyYDLYINGPOXBLJI-IBGZPJMESA-N
MW608.09 g/mol
LogP5.04
Rot. Bonds6

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

4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide (PubChem CID 58215202) has the molecular formula C28H29ClF3N5O3S and a molecular weight of 608.09 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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
PubChem CID58215202
Molecular FormulaC28H29ClF3N5O3S
Molecular Weight608.09 g/mol
Exact Mass607.16
IUPAC Name4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide
SMILESC[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)cn3)cc2)CC1)N1CCCc2cc(Cl)ccc21
InChIInChI=1S/C28H29ClF3N5O3S/c1-19(37-12-2-3-20-17-22(29)5-10-25(20)37)27(38)36-15-13-35(14-16-36)23-6-8-24(9-7-23)41(39,40)34-26-11-4-21(18-33-26)28(30,31)32/h4-11,17-19H,2-3,12-16H2,1H3,(H,33,34)/t19-/m0/s1
InChIKeyYDLYINGPOXBLJI-IBGZPJMESA-N
XLogP5.04
TPSA85.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.09
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]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-[5-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide (CID 58215202) is 4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-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-(trifluoromethyl)-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-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide is C[C@@H](C(=O)N1CCN(c2ccc(S(=O)(=O)Nc3ccc(C(F)(F)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-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?
The InChIKey is YDLYINGPOXBLJI-IBGZPJMESA-N. The full InChI is InChI=1S/C28H29ClF3N5O3S/c1-19(37-12-2-3-20-17-22(29)5-10-25(20)37)27(38)36-15-13-35(14-16-36)23-6-8-24(9-7-23)41(39,40)34-26-11-4-21(18-33-26)28(30,31)32/h4-11,17-19H,2-3,12-16H2,1H3,(H,33,34)/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-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide?
4-[4-[(2S)-2-(6-chloro-3,4-dihydro-2H-quinolin-1-yl)propanoyl]piperazin-1-yl]-N-[5-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide has a molecular weight of 608.09 g/mol, XLogP of 5.04, 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-(trifluoromethyl)-2-pyridinyl]benzenesulfonamide is sourced from PubChem (CID 58215202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).