N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide

C21H25ClN4O3S — CID 118955659

IUPACN-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide
SMILESCC(C)CN(c1cccc(N[C@@H](C)c2cc3cc(Cl)cnc3[nH]c2=O)c1)S(C)(=O)=O
InChIInChI=1S/C21H25ClN4O3S/c1-13(2)12-26(30(4,28)29)18-7-5-6-17(10-18)24-14(3)19-9-15-8-16(22)11-23-20(15)25-21(19)27/h5-11,13-14,24H,12H2,1-4H3,(H,23,25,27)/t14-/m0/s1
InChIKeyFNGUPXPUPVVOSH-AWEZNQCLSA-N
MW448.98 g/mol
LogP4.17
Rot. Bonds7

About N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide

N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide (PubChem CID 118955659) has the molecular formula C21H25ClN4O3S and a molecular weight of 448.98 g/mol. Its IUPAC name is N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide
PubChem CID118955659
Molecular FormulaC21H25ClN4O3S
Molecular Weight448.98 g/mol
Exact Mass448.13
IUPAC NameN-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide
SMILESCC(C)CN(c1cccc(N[C@@H](C)c2cc3cc(Cl)cnc3[nH]c2=O)c1)S(C)(=O)=O
InChIInChI=1S/C21H25ClN4O3S/c1-13(2)12-26(30(4,28)29)18-7-5-6-17(10-18)24-14(3)19-9-15-8-16(22)11-23-20(15)25-21(19)27/h5-11,13-14,24H,12H2,1-4H3,(H,23,25,27)/t14-/m0/s1
InChIKeyFNGUPXPUPVVOSH-AWEZNQCLSA-N
XLogP4.17
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.98
LogP ≤ 54.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide?
The IUPAC name of N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide (CID 118955659) is N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide.
What is the SMILES notation for N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide?
The canonical SMILES for N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide is CC(C)CN(c1cccc(N[C@@H](C)c2cc3cc(Cl)cnc3[nH]c2=O)c1)S(C)(=O)=O.
What is the InChIKey of N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide?
The InChIKey is FNGUPXPUPVVOSH-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H25ClN4O3S/c1-13(2)12-26(30(4,28)29)18-7-5-6-17(10-18)24-14(3)19-9-15-8-16(22)11-23-20(15)25-21(19)27/h5-11,13-14,24H,12H2,1-4H3,(H,23,25,27)/t14-/m0/s1.
What are the key properties of N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide?
N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide has a molecular weight of 448.98 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[(1S)-1-(6-chloro-2-oxo-1H-1,8-naphthyridin-3-yl)ethyl]amino]phenyl]-N-(2-methylpropyl)methanesulfonamide is sourced from PubChem (CID 118955659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).