4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide

C27H24N4O4S — CID 46206721

IUPAC4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)c2ccccc12
InChIInChI=1S/C27H24N4O4S/c1-35-24-14-13-20(18-5-2-3-6-19(18)24)25-21(15-28)27(29)31(22-7-4-8-23(32)26(22)25)16-9-11-17(12-10-16)36(30,33)34/h2-3,5-6,9-14,25H,4,7-8,29H2,1H3,(H2,30,33,34)
InChIKeyVSALPRAKTRMSDM-UHFFFAOYSA-N
MW500.58 g/mol
LogP3.80
Rot. Bonds4

About 4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide

4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide (PubChem CID 46206721) has the molecular formula C27H24N4O4S and a molecular weight of 500.58 g/mol. Its IUPAC name is 4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
PubChem CID46206721
Molecular FormulaC27H24N4O4S
Molecular Weight500.58 g/mol
Exact Mass500.15
IUPAC Name4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
SMILESCOc1ccc(C2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)c2ccccc12
InChIInChI=1S/C27H24N4O4S/c1-35-24-14-13-20(18-5-2-3-6-19(18)24)25-21(15-28)27(29)31(22-7-4-8-23(32)26(22)25)16-9-11-17(12-10-16)36(30,33)34/h2-3,5-6,9-14,25H,4,7-8,29H2,1H3,(H2,30,33,34)
InChIKeyVSALPRAKTRMSDM-UHFFFAOYSA-N
XLogP3.80
TPSA139.51 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 53.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide (CID 46206721) is 4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide is COc1ccc(C2C(C#N)=C(N)N(c3ccc(S(N)(=O)=O)cc3)C3=C2C(=O)CCC3)c2ccccc12.
What is the InChIKey of 4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The InChIKey is VSALPRAKTRMSDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N4O4S/c1-35-24-14-13-20(18-5-2-3-6-19(18)24)25-21(15-28)27(29)31(22-7-4-8-23(32)26(22)25)16-9-11-17(12-10-16)36(30,33)34/h2-3,5-6,9-14,25H,4,7-8,29H2,1H3,(H2,30,33,34).
What are the key properties of 4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide has a molecular weight of 500.58 g/mol, XLogP of 3.80, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-3-cyano-4-(4-methoxynaphthalen-1-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide is sourced from PubChem (CID 46206721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).