2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C27H28N2O6S — CID 21305003

IUPAC2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)COC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)O)cc2)cc1
InChIInChI=1S/C27H28N2O6S/c1-18(2)17-35-27(32)28-23-11-7-19(8-12-23)20-9-13-24(14-10-20)36(33,34)29-16-22-6-4-3-5-21(22)15-25(29)26(30)31/h3-14,18,25H,15-17H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyYRMRNRZXQBVNCV-UHFFFAOYSA-N
MW508.60 g/mol
LogP4.76
Rot. Bonds7

About 2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 21305003) has the molecular formula C27H28N2O6S and a molecular weight of 508.60 g/mol. Its IUPAC name is 2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID21305003
Molecular FormulaC27H28N2O6S
Molecular Weight508.60 g/mol
Exact Mass508.17
IUPAC Name2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCC(C)COC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)O)cc2)cc1
InChIInChI=1S/C27H28N2O6S/c1-18(2)17-35-27(32)28-23-11-7-19(8-12-23)20-9-13-24(14-10-20)36(33,34)29-16-22-6-4-3-5-21(22)15-25(29)26(30)31/h3-14,18,25H,15-17H2,1-2H3,(H,28,32)(H,30,31)
InChIKeyYRMRNRZXQBVNCV-UHFFFAOYSA-N
XLogP4.76
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.60
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of 2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 21305003) is 2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for 2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for 2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CC(C)COC(=O)Nc1ccc(-c2ccc(S(=O)(=O)N3Cc4ccccc4CC3C(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is YRMRNRZXQBVNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6S/c1-18(2)17-35-27(32)28-23-11-7-19(8-12-23)20-9-13-24(14-10-20)36(33,34)29-16-22-6-4-3-5-21(22)15-25(29)26(30)31/h3-14,18,25H,15-17H2,1-2H3,(H,28,32)(H,30,31).
What are the key properties of 2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 508.60 g/mol, XLogP of 4.76, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(2-methylpropoxycarbonylamino)phenyl]phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 21305003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).