(2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H27ClN2O7S — CID 125053706

About (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125053706) has the molecular formula C26H27ClN2O7S and a molecular weight of 547.03 g/mol. Its IUPAC name is (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125053706
• Molecular Formula: C26H27ClN2O7S
• Molecular Weight: 547.03 g/mol
• Exact Mass: 546.12
• IUPAC Name: (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3cc(OC)ccc3OC)Oc3ccc(Cl)cc32)cc1
• InChI: InChI=1S/C26H27ClN2O7S/c1-16(21-14-19(34-3)8-12-23(21)35-4)28-26(30)25-15-29(22-13-17(27)5-11-24(22)36-25)37(31,32)20-9-6-18(33-2)7-10-20/h5-14,16,25H,15H2,1-4H3,(H,28,30)/t16-,25-/m1/s1
• InChIKey: ORNPEXKFOYVCJO-PUAOIOHZSA-N
• XLogP: 4.20
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	547.03
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125053706) is (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is COc1ccc(S(=O)(=O)N2C[C@H](C(=O)N[C@H](C)c3cc(OC)ccc3OC)Oc3ccc(Cl)cc32)cc1.

What is the InChIKey of (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is ORNPEXKFOYVCJO-PUAOIOHZSA-N. The full InChI is InChI=1S/C26H27ClN2O7S/c1-16(21-14-19(34-3)8-12-23(21)35-4)28-26(30)25-15-29(22-13-17(27)5-11-24(22)36-25)37(31,32)20-9-6-18(33-2)7-10-20/h5-14,16,25H,15H2,1-4H3,(H,28,30)/t16-,25-/m1/s1.

What are the key properties of (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 547.03 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-chloro-N-[(1R)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125053706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).