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

C30H36N2O7S — CID 125057187

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

(2R)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 125057187) has the molecular formula C30H36N2O7S and a molecular weight of 568.69 g/mol. Its IUPAC name is (2R)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 125057187
• Molecular Formula: C30H36N2O7S
• Molecular Weight: 568.69 g/mol
• Exact Mass: 568.22
• IUPAC Name: (2R)-6-tert-butyl-N-[(1S)-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(C(C)(C)C)cc32)cc1
• InChI: InChI=1S/C30H36N2O7S/c1-19(24-17-22(37-6)11-15-26(24)38-7)31-29(33)28-18-32(40(34,35)23-12-9-21(36-5)10-13-23)25-16-20(30(2,3)4)8-14-27(25)39-28/h8-17,19,28H,18H2,1-7H3,(H,31,33)/t19-,28+/m0/s1
• InChIKey: AVCZHIOVHJDMHP-HMILPKGGSA-N
• XLogP: 4.84
• TPSA: 103.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.69
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of (2R)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 125057187) is (2R)-6-tert-butyl-N-[(1S)-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-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-6-tert-butyl-N-[(1S)-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(C(C)(C)C)cc32)cc1.

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

The InChIKey is AVCZHIOVHJDMHP-HMILPKGGSA-N. The full InChI is InChI=1S/C30H36N2O7S/c1-19(24-17-22(37-6)11-15-26(24)38-7)31-29(33)28-18-32(40(34,35)23-12-9-21(36-5)10-13-23)25-16-20(30(2,3)4)8-14-27(25)39-28/h8-17,19,28H,18H2,1-7H3,(H,31,33)/t19-,28+/m0/s1.

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

(2R)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 568.69 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-6-tert-butyl-N-[(1S)-1-(2,5-dimethoxyphenyl)ethyl]-4-(4-methoxyphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 125057187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).