2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C20H24N4O4S — CID 45355945

About 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 45355945) has the molecular formula C20H24N4O4S and a molecular weight of 416.50 g/mol. Its IUPAC name is 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 45355945
• Molecular Formula: C20H24N4O4S
• Molecular Weight: 416.50 g/mol
• Exact Mass: 416.15
• IUPAC Name: 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2Cc3ccccc3CC2C(N)=O)c1C
• InChI: InChI=1S/C20H24N4O4S/c1-12-7-16(29(22,27)28)9-17(13(12)2)23-19(25)11-24-10-15-6-4-3-5-14(15)8-18(24)20(21)26/h3-7,9,18H,8,10-11H2,1-2H3,(H2,21,26)(H,23,25)(H2,22,27,28)
• InChIKey: VHTSPHONFJWJIT-UHFFFAOYSA-N
• XLogP: 0.80
• TPSA: 135.59 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	416.50
LogP ≤ 5	0.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 45355945) is 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(S(N)(=O)=O)cc(NC(=O)CN2Cc3ccccc3CC2C(N)=O)c1C.

What is the InChIKey of 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is VHTSPHONFJWJIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O4S/c1-12-7-16(29(22,27)28)9-17(13(12)2)23-19(25)11-24-10-15-6-4-3-5-14(15)8-18(24)20(21)26/h3-7,9,18H,8,10-11H2,1-2H3,(H2,21,26)(H,23,25)(H2,22,27,28).

What are the key properties of 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 416.50 g/mol, XLogP of 0.80, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dimethyl-5-sulfamoylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 45355945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).