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

C28H31N3O5S — CID 43909448

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

N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 43909448) has the molecular formula C28H31N3O5S and a molecular weight of 521.64 g/mol. Its IUPAC name is N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 43909448
• Molecular Formula: C28H31N3O5S
• Molecular Weight: 521.64 g/mol
• Exact Mass: 521.20
• IUPAC Name: N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCS(=O)(=O)N1CC(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)Oc2ccccc21
• InChI: InChI=1S/C28H31N3O5S/c1-5-37(34,35)31-18-25(36-24-12-7-6-11-23(24)31)27(33)30-22-10-8-9-21(17-22)29-26(32)19-13-15-20(16-14-19)28(2,3)4/h6-17,25H,5,18H2,1-4H3,(H,29,32)(H,30,33)
• InChIKey: LXLXJAPGFOBWCQ-UHFFFAOYSA-N
• XLogP: 4.79
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.64
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 43909448) is N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCS(=O)(=O)N1CC(C(=O)Nc2cccc(NC(=O)c3ccc(C(C)(C)C)cc3)c2)Oc2ccccc21.

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

The InChIKey is LXLXJAPGFOBWCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O5S/c1-5-37(34,35)31-18-25(36-24-12-7-6-11-23(24)31)27(33)30-22-10-8-9-21(17-22)29-26(32)19-13-15-20(16-14-19)28(2,3)4/h6-17,25H,5,18H2,1-4H3,(H,29,32)(H,30,33).

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

N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 521.64 g/mol, XLogP of 4.79, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-ethylsulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 43909448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).