4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran

C31H34N3O8S2- — CID 90726383

About 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran

4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran (PubChem CID 90726383) has the molecular formula C31H34N3O8S2- and a molecular weight of 640.76 g/mol. Its IUPAC name is 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran.

Molecular Properties

• Compound Name: 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran
• PubChem CID: 90726383
• Molecular Formula: C31H34N3O8S2-
• Molecular Weight: 640.76 g/mol
• Exact Mass: 640.18
• IUPAC Name: 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran
• SMILES: CCS(=O)(=O)N(C)c1cccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)OC)C(C)C)S(=O)[O-])cc4)cc3)c(C)c12
• InChI: InChI=1S/C31H35N3O8S2/c1-7-44(39,40)33(5)25-9-8-10-26-27(25)20(4)29(42-26)30(35)32-23-15-11-21(12-16-23)22-13-17-24(18-14-22)34(43(37)38)28(19(2)3)31(36)41-6/h8-19,28H,7H2,1-6H3,(H,32,35)(H,37,38)/p-1
• InChIKey: QDGCEHHQRQTIRF-UHFFFAOYSA-M
• XLogP: 5.24
• TPSA: 149.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.76
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The IUPAC name of 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran (CID 90726383) is 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran.

What is the SMILES notation for 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The canonical SMILES for 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran is CCS(=O)(=O)N(C)c1cccc2oc(C(=O)Nc3ccc(-c4ccc(N(C(C(=O)OC)C(C)C)S(=O)[O-])cc4)cc3)c(C)c12.

What is the InChIKey of 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

The InChIKey is QDGCEHHQRQTIRF-UHFFFAOYSA-M. The full InChI is InChI=1S/C31H35N3O8S2/c1-7-44(39,40)33(5)25-9-8-10-26-27(25)20(4)29(42-26)30(35)32-23-15-11-21(12-16-23)22-13-17-24(18-14-22)34(43(37)38)28(19(2)3)31(36)41-6/h8-19,28H,7H2,1-6H3,(H,32,35)(H,37,38)/p-1.

What are the key properties of 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran?

4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran has a molecular weight of 640.76 g/mol, XLogP of 5.24, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[ethylsulfonyl(methyl)amino]-2-[[4-[4-[(1-methoxy-3-methyl-1-oxobutan-2-yl)-sulfinatoamino]phenyl]phenyl]carbamoyl]-3-methyl-1-benzofuran is sourced from PubChem (CID 90726383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).