N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

C17H22N2O4S — CID 99873127

About N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide

N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (PubChem CID 99873127) has the molecular formula C17H22N2O4S and a molecular weight of 350.44 g/mol. Its IUPAC name is N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

Molecular Properties

• Compound Name: N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• PubChem CID: 99873127
• Molecular Formula: C17H22N2O4S
• Molecular Weight: 350.44 g/mol
• Exact Mass: 350.13
• IUPAC Name: N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide
• SMILES: C[C@](O)(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)C1CC1
• InChI: InChI=1S/C17H22N2O4S/c1-17(21,13-3-4-13)10-18-24(22,23)14-8-11-2-5-15(20)19-7-6-12(9-14)16(11)19/h8-9,13,18,21H,2-7,10H2,1H3/t17-/m0/s1
• InChIKey: OKLBFWSUSASITC-KRWDZBQOSA-N
• XLogP: 0.96
• TPSA: 86.71 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	350.44
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The IUPAC name of N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide (CID 99873127) is N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide.

What is the SMILES notation for N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The canonical SMILES for N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is C[C@](O)(CNS(=O)(=O)c1cc2c3c(c1)CCN3C(=O)CC2)C1CC1.

What is the InChIKey of N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

The InChIKey is OKLBFWSUSASITC-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H22N2O4S/c1-17(21,13-3-4-13)10-18-24(22,23)14-8-11-2-5-15(20)19-7-6-12(9-14)16(11)19/h8-9,13,18,21H,2-7,10H2,1H3/t17-/m0/s1.

What are the key properties of N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide?

N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide has a molecular weight of 350.44 g/mol, XLogP of 0.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R)-2-cyclopropyl-2-hydroxypropyl]-11-oxo-1-azatricyclo[6.3.1.04,12]dodeca-4,6,8(12)-triene-6-sulfonamide is sourced from PubChem (CID 99873127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).