N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide

C21H24ClFN4O3S — CID 118956082

IUPACN-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide
SMILESCC(C)CN(c1ccnc(N[C@@H](C)c2cc3cc(Cl)c(F)cc3[nH]c2=O)c1)S(C)(=O)=O
InChIInChI=1S/C21H24ClFN4O3S/c1-12(2)11-27(31(4,29)30)15-5-6-24-20(9-15)25-13(3)16-7-14-8-17(22)18(23)10-19(14)26-21(16)28/h5-10,12-13H,11H2,1-4H3,(H,24,25)(H,26,28)/t13-/m0/s1
InChIKeyOCHRVVDOJAFKEF-ZDUSSCGKSA-N
MW466.97 g/mol
LogP4.31
Rot. Bonds7

About N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide

N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide (PubChem CID 118956082) has the molecular formula C21H24ClFN4O3S and a molecular weight of 466.97 g/mol. Its IUPAC name is N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide.

Molecular Properties

Compound NameN-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide
PubChem CID118956082
Molecular FormulaC21H24ClFN4O3S
Molecular Weight466.97 g/mol
Exact Mass466.12
IUPAC NameN-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide
SMILESCC(C)CN(c1ccnc(N[C@@H](C)c2cc3cc(Cl)c(F)cc3[nH]c2=O)c1)S(C)(=O)=O
InChIInChI=1S/C21H24ClFN4O3S/c1-12(2)11-27(31(4,29)30)15-5-6-24-20(9-15)25-13(3)16-7-14-8-17(22)18(23)10-19(14)26-21(16)28/h5-10,12-13H,11H2,1-4H3,(H,24,25)(H,26,28)/t13-/m0/s1
InChIKeyOCHRVVDOJAFKEF-ZDUSSCGKSA-N
XLogP4.31
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.97
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide
CID 118955659
3-[1-[(4-bromo-2-pyridinyl)amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118956163
3-[1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]benzamide
CID 135378436
N-[2-[1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethylamino]-1,3-oxazol-4-yl]acetamide
CID 122637401
6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953733
6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 118953989
6-chloro-3-[(1S)-1-[(3-fluoro-4-iodo-2-pyridinyl)amino]ethyl]-1H-quinolin-2-one;sulfane
CID 159425412
N-[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]acetamide
CID 118956139
[2-[[(1S)-1-(6-chloro-8-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]carbamic acid
CID 135378497
6-chloro-8-fluoro-3-[1-[[4-(4-methylthiophen-3-yl)-2-pyridinyl]amino]ethyl]-1H-quinolin-2-one
CID 135378540
3-[2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-2,2-dimethyl-1,3-oxazolidin-4-one
CID 118967535
6-chloro-3-[(1S)-1-[[5-(5-cyclopropyltriazol-1-yl)-1,3-thiazol-2-yl]amino]ethyl]-7-fluoro-1H-quinolin-2-one
CID 122637756

Frequently Asked Questions

What is the IUPAC name of N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide?
The IUPAC name of N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide (CID 118956082) is N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide.
What is the SMILES notation for N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide?
The canonical SMILES for N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide is CC(C)CN(c1ccnc(N[C@@H](C)c2cc3cc(Cl)c(F)cc3[nH]c2=O)c1)S(C)(=O)=O.
What is the InChIKey of N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide?
The InChIKey is OCHRVVDOJAFKEF-ZDUSSCGKSA-N. The full InChI is InChI=1S/C21H24ClFN4O3S/c1-12(2)11-27(31(4,29)30)15-5-6-24-20(9-15)25-13(3)16-7-14-8-17(22)18(23)10-19(14)26-21(16)28/h5-10,12-13H,11H2,1-4H3,(H,24,25)(H,26,28)/t13-/m0/s1.
What are the key properties of N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide?
N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide has a molecular weight of 466.97 g/mol, XLogP of 4.31, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(1S)-1-(6-chloro-7-fluoro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-4-pyridinyl]-N-(2-methylpropyl)methanesulfonamide is sourced from PubChem (CID 118956082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).