(5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate

C30H34N4O3S — CID 3367110

About (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate

(5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate (PubChem CID 3367110) has the molecular formula C30H34N4O3S and a molecular weight of 530.69 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate.

Molecular Properties

• Compound Name: (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate
• PubChem CID: 3367110
• Molecular Formula: C30H34N4O3S
• Molecular Weight: 530.69 g/mol
• Exact Mass: 530.24
• IUPAC Name: (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate
• SMILES: CC1CCC(C(C)C)C(OC(=O)C(N=S(=O)(c2ccccc2)c2ccccc2)n2nnc3ccccc32)C1
• InChI: InChI=1S/C30H34N4O3S/c1-21(2)25-19-18-22(3)20-28(25)37-30(35)29(34-27-17-11-10-16-26(27)31-33-34)32-38(36,23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-17,21-22,25,28-29H,18-20H2,1-3H3
• InChIKey: XNNYXWPSRAICIE-UHFFFAOYSA-N
• XLogP: 6.52
• TPSA: 86.44 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.69
LogP ≤ 5	6.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate?

The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate (CID 3367110) is (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate.

What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate?

The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate is CC1CCC(C(C)C)C(OC(=O)C(N=S(=O)(c2ccccc2)c2ccccc2)n2nnc3ccccc32)C1.

What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate?

The InChIKey is XNNYXWPSRAICIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N4O3S/c1-21(2)25-19-18-22(3)20-28(25)37-30(35)29(34-27-17-11-10-16-26(27)31-33-34)32-38(36,23-12-6-4-7-13-23)24-14-8-5-9-15-24/h4-17,21-22,25,28-29H,18-20H2,1-3H3.

What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate?

(5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate has a molecular weight of 530.69 g/mol, XLogP of 6.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-(benzotriazol-1-yl)-2-[[oxo(diphenyl)-λ6-sulfanylidene]amino]acetate is sourced from PubChem (CID 3367110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).