N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide

C27H39N3O3S2 — CID 137445899

About N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide

N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide (PubChem CID 137445899) has the molecular formula C27H39N3O3S2 and a molecular weight of 517.76 g/mol. Its IUPAC name is N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide.

Molecular Properties

• Compound Name: N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide
• PubChem CID: 137445899
• Molecular Formula: C27H39N3O3S2
• Molecular Weight: 517.76 g/mol
• Exact Mass: 517.24
• IUPAC Name: N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide
• SMILES: [H]N=S1(=O)CCN(CC2CCOCC2)c2cc(S(=O)N(CC(C)C)C3=CCC=C(CC)C=C3)ccc21
• InChI: InChI=1S/C27H39N3O3S2/c1-4-22-6-5-7-24(9-8-22)30(19-21(2)3)34(31)25-10-11-27-26(18-25)29(14-17-35(27,28)32)20-23-12-15-33-16-13-23/h6-11,18,21,23,28H,4-5,12-17,19-20H2,1-3H3
• InChIKey: GPDXRWUCYGTTHP-UHFFFAOYSA-N
• XLogP: 5.50
• TPSA: 73.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.76
LogP ≤ 5	5.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide?

The IUPAC name of N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide (CID 137445899) is N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide.

What is the SMILES notation for N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide?

The canonical SMILES for N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide is [H]N=S1(=O)CCN(CC2CCOCC2)c2cc(S(=O)N(CC(C)C)C3=CCC=C(CC)C=C3)ccc21.

What is the InChIKey of N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide?

The InChIKey is GPDXRWUCYGTTHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O3S2/c1-4-22-6-5-7-24(9-8-22)30(19-21(2)3)34(31)25-10-11-27-26(18-25)29(14-17-35(27,28)32)20-23-12-15-33-16-13-23/h6-11,18,21,23,28H,4-5,12-17,19-20H2,1-3H3.

What are the key properties of N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide?

N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide has a molecular weight of 517.76 g/mol, XLogP of 5.50, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(5-ethylcyclohepta-1,4,6-trien-1-yl)-1-imino-N-(2-methylpropyl)-4-(oxan-4-ylmethyl)-1-oxo-2,3-dihydro-1λ6,4-benzothiazine-6-sulfinamide is sourced from PubChem (CID 137445899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).