4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide

C27H22Cl2N2O4S — CID 25045338

IUPAC4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)CC(c3c(Cl)cccc3Cl)C3=C2CC(c2ccccc2)CC3=O)cc1
InChIInChI=1S/C27H22Cl2N2O4S/c28-21-7-4-8-22(29)26(21)20-15-25(33)31(18-9-11-19(12-10-18)36(30,34)35)23-13-17(14-24(32)27(20)23)16-5-2-1-3-6-16/h1-12,17,20H,13-15H2,(H2,30,34,35)
InChIKeyGMOBYOUPWZFAIT-UHFFFAOYSA-N
MW541.46 g/mol
LogP5.56
Rot. Bonds4

About 4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide

4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide (PubChem CID 25045338) has the molecular formula C27H22Cl2N2O4S and a molecular weight of 541.46 g/mol. Its IUPAC name is 4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide
PubChem CID25045338
Molecular FormulaC27H22Cl2N2O4S
Molecular Weight541.46 g/mol
Exact Mass540.07
IUPAC Name4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(N2C(=O)CC(c3c(Cl)cccc3Cl)C3=C2CC(c2ccccc2)CC3=O)cc1
InChIInChI=1S/C27H22Cl2N2O4S/c28-21-7-4-8-22(29)26(21)20-15-25(33)31(18-9-11-19(12-10-18)36(30,34)35)23-13-17(14-24(32)27(20)23)16-5-2-1-3-6-16/h1-12,17,20H,13-15H2,(H2,30,34,35)
InChIKeyGMOBYOUPWZFAIT-UHFFFAOYSA-N
XLogP5.56
TPSA97.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.46
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide (CID 25045338) is 4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(N2C(=O)CC(c3c(Cl)cccc3Cl)C3=C2CC(c2ccccc2)CC3=O)cc1.
What is the InChIKey of 4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide?
The InChIKey is GMOBYOUPWZFAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22Cl2N2O4S/c28-21-7-4-8-22(29)26(21)20-15-25(33)31(18-9-11-19(12-10-18)36(30,34)35)23-13-17(14-24(32)27(20)23)16-5-2-1-3-6-16/h1-12,17,20H,13-15H2,(H2,30,34,35).
What are the key properties of 4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide?
4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide has a molecular weight of 541.46 g/mol, XLogP of 5.56, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,6-dichlorophenyl)-2,5-dioxo-7-phenyl-4,6,7,8-tetrahydro-3H-quinolin-1-yl]benzenesulfonamide is sourced from PubChem (CID 25045338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).