[2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

C20H23N3O9S3 — CID 118164841

About [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid

[2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (PubChem CID 118164841) has the molecular formula C20H23N3O9S3 and a molecular weight of 545.62 g/mol. Its IUPAC name is [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

Molecular Properties

• Compound Name: [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• PubChem CID: 118164841
• Molecular Formula: C20H23N3O9S3
• Molecular Weight: 545.62 g/mol
• Exact Mass: 545.06
• IUPAC Name: [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid
• SMILES: CS(=O)(=O)c1cccc(S(=O)(=O)N2CC(CNS(=O)(=O)C3CC3)Oc3ccc(NC(=O)O)cc32)c1
• InChI: InChI=1S/C20H23N3O9S3/c1-33(26,27)16-3-2-4-17(10-16)35(30,31)23-12-14(11-21-34(28,29)15-6-7-15)32-19-8-5-13(9-18(19)23)22-20(24)25/h2-5,8-10,14-15,21-22H,6-7,11-12H2,1H3,(H,24,25)
• InChIKey: SMWWHVZNPWCILW-UHFFFAOYSA-N
• XLogP: 1.22
• TPSA: 176.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.62
LogP ≤ 5	1.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The IUPAC name of [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid (CID 118164841) is [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid.

What is the SMILES notation for [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The canonical SMILES for [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is CS(=O)(=O)c1cccc(S(=O)(=O)N2CC(CNS(=O)(=O)C3CC3)Oc3ccc(NC(=O)O)cc32)c1.

What is the InChIKey of [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

The InChIKey is SMWWHVZNPWCILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O9S3/c1-33(26,27)16-3-2-4-17(10-16)35(30,31)23-12-14(11-21-34(28,29)15-6-7-15)32-19-8-5-13(9-18(19)23)22-20(24)25/h2-5,8-10,14-15,21-22H,6-7,11-12H2,1H3,(H,24,25).

What are the key properties of [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid?

[2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid has a molecular weight of 545.62 g/mol, XLogP of 1.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(cyclopropylsulfonylamino)methyl]-4-(3-methylsulfonylphenyl)sulfonyl-2,3-dihydro-1,4-benzoxazin-6-yl]carbamic acid is sourced from PubChem (CID 118164841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).