4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide

C30H30N2O5S — CID 25037018

IUPAC4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(=O)CC2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H30N2O5S/c1-30(2)17-26-29(27(33)18-30)25(16-28(34)32(26)22-10-14-24(15-11-22)38(31,35)36)21-8-12-23(13-9-21)37-19-20-6-4-3-5-7-20/h3-15,25H,16-19H2,1-2H3,(H2,31,35,36)
InChIKeyVHCDJQVJPSNITL-UHFFFAOYSA-N
MW530.65 g/mol
LogP5.08
Rot. Bonds6

About 4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide

4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide (PubChem CID 25037018) has the molecular formula C30H30N2O5S and a molecular weight of 530.65 g/mol. Its IUPAC name is 4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide
PubChem CID25037018
Molecular FormulaC30H30N2O5S
Molecular Weight530.65 g/mol
Exact Mass530.19
IUPAC Name4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide
SMILESCC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(=O)CC2c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C30H30N2O5S/c1-30(2)17-26-29(27(33)18-30)25(16-28(34)32(26)22-10-14-24(15-11-22)38(31,35)36)21-8-12-23(13-9-21)37-19-20-6-4-3-5-7-20/h3-15,25H,16-19H2,1-2H3,(H2,31,35,36)
InChIKeyVHCDJQVJPSNITL-UHFFFAOYSA-N
XLogP5.08
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.65
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The IUPAC name of 4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide (CID 25037018) is 4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The canonical SMILES for 4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide is CC1(C)CC(=O)C2=C(C1)N(c1ccc(S(N)(=O)=O)cc1)C(=O)CC2c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
The InChIKey is VHCDJQVJPSNITL-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O5S/c1-30(2)17-26-29(27(33)18-30)25(16-28(34)32(26)22-10-14-24(15-11-22)38(31,35)36)21-8-12-23(13-9-21)37-19-20-6-4-3-5-7-20/h3-15,25H,16-19H2,1-2H3,(H2,31,35,36).
What are the key properties of 4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide?
4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide has a molecular weight of 530.65 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[7,7-dimethyl-2,5-dioxo-4-(4-phenylmethoxyphenyl)-3,4,6,8-tetrahydroquinolin-1-yl]benzenesulfonamide is sourced from PubChem (CID 25037018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).