6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one

C16H15ClN4O3S — CID 118953989

IUPAC6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
SMILESC[C@H](Nc1nccc(S(C)(=O)=O)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C16H15ClN4O3S/c1-9(19-16-18-6-5-14(21-16)25(2,23)24)12-8-10-7-11(17)3-4-13(10)20-15(12)22/h3-9H,1-2H3,(H,20,22)(H,18,19,21)/t9-/m0/s1
InChIKeyJXXITMVRMCXOBH-VIFPVBQESA-N
MW378.84 g/mol
LogP2.55
Rot. Bonds4

About 6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one

6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one (PubChem CID 118953989) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is 6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one.

Molecular Properties

Compound Name6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
PubChem CID118953989
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Name6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
SMILESC[C@H](Nc1nccc(S(C)(=O)=O)n1)c1cc2cc(Cl)ccc2[nH]c1=O
InChIInChI=1S/C16H15ClN4O3S/c1-9(19-16-18-6-5-14(21-16)25(2,23)24)12-8-10-7-11(17)3-4-13(10)20-15(12)22/h3-9H,1-2H3,(H,20,22)(H,18,19,21)/t9-/m0/s1
InChIKeyJXXITMVRMCXOBH-VIFPVBQESA-N
XLogP2.55
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

6-chloro-3-[(1S)-1-[[4-(2-methylpropylsulfonylmethyl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953733
2-[[(1S)-1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethyl]amino]-N-propan-2-ylpyrimidine-4-carboxamide
CID 118953959
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1H-pyrazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953998
6-chloro-3-[1-[[4-(4,5-dimethylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953617
6-chloro-3-[(1S)-1-[[4-(4-methylimidazol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953822
3-[(1S)-1-[(4-benzylsulfanylpyrimidin-2-yl)amino]ethyl]-6-chloro-1H-quinolin-2-one
CID 118954139
2-[1-(6-chloro-2-oxo-1H-quinolin-3-yl)ethylamino]-N-(2-methylpropyl)pyrimidine-4-carboxamide
CID 146222002
6-chloro-3-[1-[[4-(2-oxopyrrolidin-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146221954
6-chloro-3-[(1S)-1-[[4-(2-methylpyrrol-1-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953919
6-chloro-3-[1-[(4-isoquinolin-4-ylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one
CID 146221783
6-chloro-3-[1-[[4-(3-methylimidazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 146222010
6-chloro-3-[(1S)-1-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)pyrimidin-2-yl]amino]ethyl]-1H-quinolin-2-one
CID 118953697

Frequently Asked Questions

What is the IUPAC name of 6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
The IUPAC name of 6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one (CID 118953989) is 6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one.
What is the SMILES notation for 6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
The canonical SMILES for 6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one is C[C@H](Nc1nccc(S(C)(=O)=O)n1)c1cc2cc(Cl)ccc2[nH]c1=O.
What is the InChIKey of 6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
The InChIKey is JXXITMVRMCXOBH-VIFPVBQESA-N. The full InChI is InChI=1S/C16H15ClN4O3S/c1-9(19-16-18-6-5-14(21-16)25(2,23)24)12-8-10-7-11(17)3-4-13(10)20-15(12)22/h3-9H,1-2H3,(H,20,22)(H,18,19,21)/t9-/m0/s1.
What are the key properties of 6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one?
6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one has a molecular weight of 378.84 g/mol, XLogP of 2.55, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-3-[(1S)-1-[(4-methylsulfonylpyrimidin-2-yl)amino]ethyl]-1H-quinolin-2-one is sourced from PubChem (CID 118953989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).