N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide

C27H42N4O5S2 — CID 155118739

About N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide

N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide (PubChem CID 155118739) has the molecular formula C27H42N4O5S2 and a molecular weight of 566.79 g/mol. Its IUPAC name is N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide.

Molecular Properties

• Compound Name: N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide
• PubChem CID: 155118739
• Molecular Formula: C27H42N4O5S2
• Molecular Weight: 566.79 g/mol
• Exact Mass: 566.26
• IUPAC Name: N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide
• SMILES: CCNS(=O)(=O)c1cc(N2CC(OC(C)C)C2)ccc1-c1cnc(C2CCC(NC(O)OC(C)C)CC2)s1
• InChI: InChI=1S/C27H42N4O5S2/c1-6-29-38(33,34)25-13-21(31-15-22(16-31)35-17(2)3)11-12-23(25)24-14-28-26(37-24)19-7-9-20(10-8-19)30-27(32)36-18(4)5/h11-14,17-20,22,27,29-30,32H,6-10,15-16H2,1-5H3
• InChIKey: GELRFCSCQMGPTC-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 113.02 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.79
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide?

The IUPAC name of N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide (CID 155118739) is N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide.

What is the SMILES notation for N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide?

The canonical SMILES for N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide is CCNS(=O)(=O)c1cc(N2CC(OC(C)C)C2)ccc1-c1cnc(C2CCC(NC(O)OC(C)C)CC2)s1.

What is the InChIKey of N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide?

The InChIKey is GELRFCSCQMGPTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H42N4O5S2/c1-6-29-38(33,34)25-13-21(31-15-22(16-31)35-17(2)3)11-12-23(25)24-14-28-26(37-24)19-7-9-20(10-8-19)30-27(32)36-18(4)5/h11-14,17-20,22,27,29-30,32H,6-10,15-16H2,1-5H3.

What are the key properties of N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide?

N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide has a molecular weight of 566.79 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-ethyl-2-[2-[4-[[hydroxy(propan-2-yloxy)methyl]amino]cyclohexyl]-1,3-thiazol-5-yl]-5-(3-propan-2-yloxyazetidin-1-yl)benzenesulfonamide is sourced from PubChem (CID 155118739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).