2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide

C34H34Cl2FN3O5S — CID 123509254

About 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide

2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide (PubChem CID 123509254) has the molecular formula C34H34Cl2FN3O5S and a molecular weight of 686.63 g/mol. Its IUPAC name is 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide.

Molecular Properties

• Compound Name: 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide
• PubChem CID: 123509254
• Molecular Formula: C34H34Cl2FN3O5S
• Molecular Weight: 686.63 g/mol
• Exact Mass: 685.16
• IUPAC Name: 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide
• SMILES: CNC(=O)CC1OC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(c2ccccc2F)S(=O)(=O)C2CC2)C23CC2C3)C1=O
• InChI: InChI=1S/C34H34Cl2FN3O5S/c1-38-30(41)16-28-33(42)40(31(20-9-11-23(35)12-10-20)32(45-28)21-5-4-6-24(36)15-21)29(34-17-22(34)18-34)19-39(46(43,44)25-13-14-25)27-8-3-2-7-26(27)37/h2-12,15,22,25,28-29,31-32H,13-14,16-19H2,1H3,(H,38,41)
• InChIKey: GYXGWQMCDPKOSE-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	686.63
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide?

The IUPAC name of 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide (CID 123509254) is 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide.

What is the SMILES notation for 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide?

The canonical SMILES for 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide is CNC(=O)CC1OC(c2cccc(Cl)c2)C(c2ccc(Cl)cc2)N(C(CN(c2ccccc2F)S(=O)(=O)C2CC2)C23CC2C3)C1=O.

What is the InChIKey of 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide?

The InChIKey is GYXGWQMCDPKOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34Cl2FN3O5S/c1-38-30(41)16-28-33(42)40(31(20-9-11-23(35)12-10-20)32(45-28)21-5-4-6-24(36)15-21)29(34-17-22(34)18-34)19-39(46(43,44)25-13-14-25)27-8-3-2-7-26(27)37/h2-12,15,22,25,28-29,31-32H,13-14,16-19H2,1H3,(H,38,41).

What are the key properties of 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide?

2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide has a molecular weight of 686.63 g/mol, XLogP of 6.06, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[1-(1-bicyclo[1.1.0]butanyl)-2-(N-cyclopropylsulfonyl-2-fluoroanilino)ethyl]-6-(3-chlorophenyl)-5-(4-chlorophenyl)-3-oxomorpholin-2-yl]-N-methylacetamide is sourced from PubChem (CID 123509254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).