4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C32H28ClN3O5S — CID 133158862

About 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide

4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133158862) has the molecular formula C32H28ClN3O5S and a molecular weight of 602.11 g/mol. Its IUPAC name is 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133158862
• Molecular Formula: C32H28ClN3O5S
• Molecular Weight: 602.11 g/mol
• Exact Mass: 601.14
• IUPAC Name: 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: O=C(NCCc1ccccc1)C1CN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1
• InChI: InChI=1S/C32H28ClN3O5S/c33-25-11-13-26(14-12-25)42(39,40)36-19-17-23-20-24(10-15-27(23)36)32(38)35-21-30(41-29-9-5-4-8-28(29)35)31(37)34-18-16-22-6-2-1-3-7-22/h1-15,20,30H,16-19,21H2,(H,34,37)
• InChIKey: NHILSPXERJOLNO-UHFFFAOYSA-N
• XLogP: 4.86
• TPSA: 96.02 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.11
LogP ≤ 5	4.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133158862) is 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is O=C(NCCc1ccccc1)C1CN(C(=O)c2ccc3c(c2)CCN3S(=O)(=O)c2ccc(Cl)cc2)c2ccccc2O1.

What is the InChIKey of 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is NHILSPXERJOLNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28ClN3O5S/c33-25-11-13-26(14-12-25)42(39,40)36-19-17-23-20-24(10-15-27(23)36)32(38)35-21-30(41-29-9-5-4-8-28(29)35)31(37)34-18-16-22-6-2-1-3-7-22/h1-15,20,30H,16-19,21H2,(H,34,37).

What are the key properties of 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 602.11 g/mol, XLogP of 4.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(4-chlorophenyl)sulfonyl-2,3-dihydroindole-5-carbonyl]-N-(2-phenylethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133158862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).