6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H27ClN2O5S — CID 133184700

About 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 133184700) has the molecular formula C26H27ClN2O5S and a molecular weight of 515.03 g/mol. Its IUPAC name is 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 133184700
• Molecular Formula: C26H27ClN2O5S
• Molecular Weight: 515.03 g/mol
• Exact Mass: 514.13
• IUPAC Name: 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCc1ccc(C(C)NC(=O)C2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)cc1
• InChI: InChI=1S/C26H27ClN2O5S/c1-4-18-5-7-19(8-6-18)17(2)28-26(30)25-16-29(23-15-20(27)9-14-24(23)34-25)35(31,32)22-12-10-21(33-3)11-13-22/h5-15,17,25H,4,16H2,1-3H3,(H,28,30)
• InChIKey: XMXPXJJBHNYWDB-UHFFFAOYSA-N
• XLogP: 4.74
• TPSA: 84.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.03
LogP ≤ 5	4.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 133184700) is 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCc1ccc(C(C)NC(=O)C2CN(S(=O)(=O)c3ccc(OC)cc3)c3cc(Cl)ccc3O2)cc1.

What is the InChIKey of 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is XMXPXJJBHNYWDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN2O5S/c1-4-18-5-7-19(8-6-18)17(2)28-26(30)25-16-29(23-15-20(27)9-14-24(23)34-25)35(31,32)22-12-10-21(33-3)11-13-22/h5-15,17,25H,4,16H2,1-3H3,(H,28,30).

What are the key properties of 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 515.03 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-N-[1-(4-ethylphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 133184700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).