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

C32H30ClN3O5S — CID 94862593

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

(2S)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 94862593) has the molecular formula C32H30ClN3O5S and a molecular weight of 604.13 g/mol. Its IUPAC name is (2S)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 94862593
• Molecular Formula: C32H30ClN3O5S
• Molecular Weight: 604.13 g/mol
• Exact Mass: 603.16
• IUPAC Name: (2S)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)c2)cc1
• InChI: InChI=1S/C32H30ClN3O5S/c1-32(2,3)22-13-11-21(12-14-22)30(37)34-24-7-6-8-25(19-24)35-31(38)29-20-36(27-9-4-5-10-28(27)41-29)42(39,40)26-17-15-23(33)16-18-26/h4-19,29H,20H2,1-3H3,(H,34,37)(H,35,38)/t29-/m0/s1
• InChIKey: IJYLLXJCZVEEEC-LJAQVGFWSA-N
• XLogP: 6.48
• 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	604.13
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (2S)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 94862593) is (2S)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

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

The canonical SMILES for (2S)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CC(C)(C)c1ccc(C(=O)Nc2cccc(NC(=O)[C@@H]3CN(S(=O)(=O)c4ccc(Cl)cc4)c4ccccc4O3)c2)cc1.

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

The InChIKey is IJYLLXJCZVEEEC-LJAQVGFWSA-N. The full InChI is InChI=1S/C32H30ClN3O5S/c1-32(2,3)22-13-11-21(12-14-22)30(37)34-24-7-6-8-25(19-24)35-31(38)29-20-36(27-9-4-5-10-28(27)41-29)42(39,40)26-17-15-23(33)16-18-26/h4-19,29H,20H2,1-3H3,(H,34,37)(H,35,38)/t29-/m0/s1.

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

(2S)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 604.13 g/mol, XLogP of 6.48, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[3-[(4-tert-butylbenzoyl)amino]phenyl]-4-(4-chlorophenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 94862593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).