2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C27H29N3O6S — CID 10208363

IUPAC2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2C(N)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H29N3O6S/c1-3-36-23-12-14-24(15-13-23)37(33,34)30(21-8-10-22(35-2)11-9-21)18-26(31)29-17-20-7-5-4-6-19(20)16-25(29)27(28)32/h4-15,25H,3,16-18H2,1-2H3,(H2,28,32)
InChIKeyKBCWEFINRBPCKH-UHFFFAOYSA-N
MW523.61 g/mol
LogP2.73
Rot. Bonds9

About 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 10208363) has the molecular formula C27H29N3O6S and a molecular weight of 523.61 g/mol. Its IUPAC name is 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID10208363
Molecular FormulaC27H29N3O6S
Molecular Weight523.61 g/mol
Exact Mass523.18
IUPAC Name2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2C(N)=O)c2ccc(OC)cc2)cc1
InChIInChI=1S/C27H29N3O6S/c1-3-36-23-12-14-24(15-13-23)37(33,34)30(21-8-10-22(35-2)11-9-21)18-26(31)29-17-20-7-5-4-6-19(20)16-25(29)27(28)32/h4-15,25H,3,16-18H2,1-2H3,(H2,28,32)
InChIKeyKBCWEFINRBPCKH-UHFFFAOYSA-N
XLogP2.73
TPSA119.24 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.61
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 10208363) is 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N2Cc3ccccc3CC2C(N)=O)c2ccc(OC)cc2)cc1.
What is the InChIKey of 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is KBCWEFINRBPCKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O6S/c1-3-36-23-12-14-24(15-13-23)37(33,34)30(21-8-10-22(35-2)11-9-21)18-26(31)29-17-20-7-5-4-6-19(20)16-25(29)27(28)32/h4-15,25H,3,16-18H2,1-2H3,(H2,28,32).
What are the key properties of 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 2.73, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methoxyanilino)acetyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 10208363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).