(2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

C26H27ClN2O4S — CID 95080791

About (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide

(2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (PubChem CID 95080791) has the molecular formula C26H27ClN2O4S and a molecular weight of 499.03 g/mol. Its IUPAC name is (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• PubChem CID: 95080791
• Molecular Formula: C26H27ClN2O4S
• Molecular Weight: 499.03 g/mol
• Exact Mass: 498.14
• IUPAC Name: (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide
• SMILES: CCCCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1
• InChI: InChI=1S/C26H27ClN2O4S/c1-3-4-5-19-8-11-21(12-9-19)28-26(30)25-17-29(23-16-20(27)10-15-24(23)33-25)34(31,32)22-13-6-18(2)7-14-22/h6-16,25H,3-5,17H2,1-2H3,(H,28,30)/t25-/m0/s1
• InChIKey: IPEIWHUDGHPYBS-VWLOTQADSA-N
• XLogP: 5.59
• TPSA: 75.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.03
LogP ≤ 5	5.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The IUPAC name of (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide (CID 95080791) is (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide.

What is the SMILES notation for (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The canonical SMILES for (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is CCCCc1ccc(NC(=O)[C@@H]2CN(S(=O)(=O)c3ccc(C)cc3)c3cc(Cl)ccc3O2)cc1.

What is the InChIKey of (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

The InChIKey is IPEIWHUDGHPYBS-VWLOTQADSA-N. The full InChI is InChI=1S/C26H27ClN2O4S/c1-3-4-5-19-8-11-21(12-9-19)28-26(30)25-17-29(23-16-20(27)10-15-24(23)33-25)34(31,32)22-13-6-18(2)7-14-22/h6-16,25H,3-5,17H2,1-2H3,(H,28,30)/t25-/m0/s1.

What are the key properties of (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide?

(2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide has a molecular weight of 499.03 g/mol, XLogP of 5.59, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-butylphenyl)-6-chloro-4-(4-methylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 95080791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).