N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide

C77H53Cl3N10O9S3 — CID 155170968

IUPACN-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide
SMILESCCS(=O)Nc1c(-c2cc(Cl)c3ncc(-c4cccc(-c5nc6[nH]c(=O)ccc6c(S(=O)(=O)CC)c5-c5cc(Cl)c6ncc(-c7cccc(-c8nc9[nH]c(=O)c(S(=O)(=O)CC%10COC%10)cc9cc8-c8cc(Cl)c9ncccc9c8)c7)cc6c5)c4)cc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12
InChIInChI=1S/C77H53Cl3N10O9S3/c1-3-100(94)90-72-55-18-20-62(91)84-75(55)87-70(41-11-6-5-7-12-41)64(72)48-26-50-28-54(36-82-68(50)59(79)32-48)43-14-9-16-46(24-43)71-65(73(101(95,96)4-2)56-19-21-63(92)85-76(56)88-71)49-27-51-29-53(35-83-69(51)60(80)33-49)42-13-8-15-44(23-42)66-57(47-25-45-17-10-22-81-67(45)58(78)31-47)30-52-34-61(77(93)89-74(52)86-66)102(97,98)39-40-37-99-38-40/h5-36,40H,3-4,37-39H2,1-2H3,(H,85,88,92)(H,86,89,93)(H2,84,87,90,91)
InChIKeyOQRXVIPCFAVKHE-UHFFFAOYSA-N
MW1464.89 g/mol
LogP15.65
Rot. Bonds16

About N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide

N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide (PubChem CID 155170968) has the molecular formula C77H53Cl3N10O9S3 and a molecular weight of 1464.89 g/mol. Its IUPAC name is N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide.

Molecular Properties

Compound NameN-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide
PubChem CID155170968
Molecular FormulaC77H53Cl3N10O9S3
Molecular Weight1464.89 g/mol
Exact Mass1462.22
IUPAC NameN-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide
SMILESCCS(=O)Nc1c(-c2cc(Cl)c3ncc(-c4cccc(-c5nc6[nH]c(=O)ccc6c(S(=O)(=O)CC)c5-c5cc(Cl)c6ncc(-c7cccc(-c8nc9[nH]c(=O)c(S(=O)(=O)CC%10COC%10)cc9cc8-c8cc(Cl)c9ncccc9c8)c7)cc6c5)c4)cc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12
InChIInChI=1S/C77H53Cl3N10O9S3/c1-3-100(94)90-72-55-18-20-62(91)84-75(55)87-70(41-11-6-5-7-12-41)64(72)48-26-50-28-54(36-82-68(50)59(79)32-48)43-14-9-16-46(24-43)71-65(73(101(95,96)4-2)56-19-21-63(92)85-76(56)88-71)49-27-51-29-53(35-83-69(51)60(80)33-49)42-13-8-15-44(23-42)66-57(47-25-45-17-10-22-81-67(45)58(78)31-47)30-52-34-61(77(93)89-74(52)86-66)102(97,98)39-40-37-99-38-40/h5-36,40H,3-4,37-39H2,1-2H3,(H,85,88,92)(H,86,89,93)(H2,84,87,90,91)
InChIKeyOQRXVIPCFAVKHE-UHFFFAOYSA-N
XLogP15.65
TPSA282.53 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001464.89
LogP ≤ 515.65
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide?
The IUPAC name of N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide (CID 155170968) is N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide.
What is the SMILES notation for N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide?
The canonical SMILES for N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide is CCS(=O)Nc1c(-c2cc(Cl)c3ncc(-c4cccc(-c5nc6[nH]c(=O)ccc6c(S(=O)(=O)CC)c5-c5cc(Cl)c6ncc(-c7cccc(-c8nc9[nH]c(=O)c(S(=O)(=O)CC%10COC%10)cc9cc8-c8cc(Cl)c9ncccc9c8)c7)cc6c5)c4)cc3c2)c(-c2ccccc2)nc2[nH]c(=O)ccc12.
What is the InChIKey of N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide?
The InChIKey is OQRXVIPCFAVKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H53Cl3N10O9S3/c1-3-100(94)90-72-55-18-20-62(91)84-75(55)87-70(41-11-6-5-7-12-41)64(72)48-26-50-28-54(36-82-68(50)59(79)32-48)43-14-9-16-46(24-43)71-65(73(101(95,96)4-2)56-19-21-63(92)85-76(56)88-71)49-27-51-29-53(35-83-69(51)60(80)33-49)42-13-8-15-44(23-42)66-57(47-25-45-17-10-22-81-67(45)58(78)31-47)30-52-34-61(77(93)89-74(52)86-66)102(97,98)39-40-37-99-38-40/h5-36,40H,3-4,37-39H2,1-2H3,(H,85,88,92)(H,86,89,93)(H2,84,87,90,91).
What are the key properties of N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide?
N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide has a molecular weight of 1464.89 g/mol, XLogP of 15.65, 16 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[8-chloro-3-[3-[3-[8-chloro-3-[3-[3-(8-chloroquinolin-6-yl)-6-(oxetan-3-ylmethylsulfonyl)-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-4-ethylsulfonyl-7-oxo-8H-1,8-naphthyridin-2-yl]phenyl]quinolin-6-yl]-7-oxo-2-phenyl-8H-1,8-naphthyridin-4-yl]ethanesulfinamide is sourced from PubChem (CID 155170968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).