(2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C33H33N3O5S — CID 94864138

About (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94864138) has the molecular formula C33H33N3O5S and a molecular weight of 583.71 g/mol. Its IUPAC name is (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 94864138
• Molecular Formula: C33H33N3O5S
• Molecular Weight: 583.71 g/mol
• Exact Mass: 583.21
• IUPAC Name: (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)Oc3ccccc32)cc1
• InChI: InChI=1S/C33H33N3O5S/c1-22-12-18-27(19-13-22)42(39,40)36-21-30(41-29-11-6-5-10-28(29)36)32(38)35-26-9-7-8-25(20-26)34-31(37)23-14-16-24(17-15-23)33(2,3)4/h5-20,30H,21H2,1-4H3,(H,34,37)(H,35,38)/t30-/m1/s1
• InChIKey: WIKTZMAPTRTYTG-SSEXGKCCSA-N
• XLogP: 6.14
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.71
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94864138) is (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is Cc1ccc(S(=O)(=O)N2C[C@H](C(=O)Nc3cccc(NC(=O)c4ccc(C(C)(C)C)cc4)c3)Oc3ccccc32)cc1.

What is the InChIKey of (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is WIKTZMAPTRTYTG-SSEXGKCCSA-N. The full InChI is InChI=1S/C33H33N3O5S/c1-22-12-18-27(19-13-22)42(39,40)36-21-30(41-29-11-6-5-10-28(29)36)32(38)35-26-9-7-8-25(20-26)34-31(37)23-14-16-24(17-15-23)33(2,3)4/h5-20,30H,21H2,1-4H3,(H,34,37)(H,35,38)/t30-/m1/s1.

What are the key properties of (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 583.71 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94864138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).