4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide

C28H31N3O2S — CID 18738600

IUPAC4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C3=NC4CCN(C)CC4c4cc(C)c(C)cc43)cc2)cc1
InChIInChI=1S/C28H31N3O2S/c1-18-5-11-23(12-6-18)34(32,33)30-22-9-7-21(8-10-22)28-25-16-20(3)19(2)15-24(25)26-17-31(4)14-13-27(26)29-28/h5-12,15-16,26-27,30H,13-14,17H2,1-4H3
InChIKeyWJCSUSQBZDZWBW-UHFFFAOYSA-N
MW473.64 g/mol
LogP5.05
Rot. Bonds4

About 4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide

4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide (PubChem CID 18738600) has the molecular formula C28H31N3O2S and a molecular weight of 473.64 g/mol. Its IUPAC name is 4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide
PubChem CID18738600
Molecular FormulaC28H31N3O2S
Molecular Weight473.64 g/mol
Exact Mass473.21
IUPAC Name4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C3=NC4CCN(C)CC4c4cc(C)c(C)cc43)cc2)cc1
InChIInChI=1S/C28H31N3O2S/c1-18-5-11-23(12-6-18)34(32,33)30-22-9-7-21(8-10-22)28-25-16-20(3)19(2)15-24(25)26-17-31(4)14-13-27(26)29-28/h5-12,15-16,26-27,30H,13-14,17H2,1-4H3
InChIKeyWJCSUSQBZDZWBW-UHFFFAOYSA-N
XLogP5.05
TPSA61.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.64
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide (CID 18738600) is 4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(C3=NC4CCN(C)CC4c4cc(C)c(C)cc43)cc2)cc1.
What is the InChIKey of 4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide?
The InChIKey is WJCSUSQBZDZWBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O2S/c1-18-5-11-23(12-6-18)34(32,33)30-22-9-7-21(8-10-22)28-25-16-20(3)19(2)15-24(25)26-17-31(4)14-13-27(26)29-28/h5-12,15-16,26-27,30H,13-14,17H2,1-4H3.
What are the key properties of 4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide?
4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide has a molecular weight of 473.64 g/mol, XLogP of 5.05, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[4-(2,8,9-trimethyl-3,4,4a,10b-tetrahydro-1H-benzo[c][1,6]naphthyridin-6-yl)phenyl]benzenesulfonamide is sourced from PubChem (CID 18738600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).