6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid

C25H32N2O5S — CID 158799865

IUPAC6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)C(C)(C)CN(C(=O)O)C3C(C)C)cc1
InChIInChI=1S/C25H32N2O5S/c1-6-33(31,32)19-10-7-17(8-11-19)14-26-23(28)18-9-12-20-21(13-18)25(4,5)15-27(24(29)30)22(20)16(2)3/h7-13,16,22H,6,14-15H2,1-5H3,(H,26,28)(H,29,30)
InChIKeyITIPMAVWKGWYDT-UHFFFAOYSA-N
MW472.61 g/mol
LogP4.38
Rot. Bonds6

About 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid

6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid (PubChem CID 158799865) has the molecular formula C25H32N2O5S and a molecular weight of 472.61 g/mol. Its IUPAC name is 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid.

Molecular Properties

Compound Name6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid
PubChem CID158799865
Molecular FormulaC25H32N2O5S
Molecular Weight472.61 g/mol
Exact Mass472.20
IUPAC Name6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid
SMILESCCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)C(C)(C)CN(C(=O)O)C3C(C)C)cc1
InChIInChI=1S/C25H32N2O5S/c1-6-33(31,32)19-10-7-17(8-11-19)14-26-23(28)18-9-12-20-21(13-18)25(4,5)15-27(24(29)30)22(20)16(2)3/h7-13,16,22H,6,14-15H2,1-5H3,(H,26,28)(H,29,30)
InChIKeyITIPMAVWKGWYDT-UHFFFAOYSA-N
XLogP4.38
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.61
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid?
The IUPAC name of 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid (CID 158799865) is 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid.
What is the SMILES notation for 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid?
The canonical SMILES for 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid is CCS(=O)(=O)c1ccc(CNC(=O)c2ccc3c(c2)C(C)(C)CN(C(=O)O)C3C(C)C)cc1.
What is the InChIKey of 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid?
The InChIKey is ITIPMAVWKGWYDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N2O5S/c1-6-33(31,32)19-10-7-17(8-11-19)14-26-23(28)18-9-12-20-21(13-18)25(4,5)15-27(24(29)30)22(20)16(2)3/h7-13,16,22H,6,14-15H2,1-5H3,(H,26,28)(H,29,30).
What are the key properties of 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid?
6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid has a molecular weight of 472.61 g/mol, XLogP of 4.38, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-ethylsulfonylphenyl)methylcarbamoyl]-4,4-dimethyl-1-propan-2-yl-1,3-dihydroisoquinoline-2-carboxylic acid is sourced from PubChem (CID 158799865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).