N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide

C24H17BrF9N5O5S — CID 145151888

About N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide

N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide (PubChem CID 145151888) has the molecular formula C24H17BrF9N5O5S and a molecular weight of 738.38 g/mol. Its IUPAC name is N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide.

Molecular Properties

• Compound Name: N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide
• PubChem CID: 145151888
• Molecular Formula: C24H17BrF9N5O5S
• Molecular Weight: 738.38 g/mol
• Exact Mass: 737.00
• IUPAC Name: N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide
• SMILES: N#CN=S1(=O)CCN(C(=O)C(=O)Nc2cccc(C(=O)Nc3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)F)c2)CC1
• InChI: InChI=1S/C24H17BrF9N5O5S/c25-15-9-13(22(28,23(29,30)31)24(32,33)34)10-16(44-21(26)27)17(15)38-18(40)12-2-1-3-14(8-12)37-19(41)20(42)39-4-6-45(43,7-5-39)36-11-35/h1-3,8-10,21H,4-7H2,(H,37,41)(H,38,40)
• InChIKey: YDUQXEWKVMLXOI-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 140.96 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	738.38
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide?

The IUPAC name of N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide (CID 145151888) is N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide.

What is the SMILES notation for N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide?

The canonical SMILES for N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide is N#CN=S1(=O)CCN(C(=O)C(=O)Nc2cccc(C(=O)Nc3c(Br)cc(C(F)(C(F)(F)F)C(F)(F)F)cc3OC(F)F)c2)CC1.

What is the InChIKey of N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide?

The InChIKey is YDUQXEWKVMLXOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17BrF9N5O5S/c25-15-9-13(22(28,23(29,30)31)24(32,33)34)10-16(44-21(26)27)17(15)38-18(40)12-2-1-3-14(8-12)37-19(41)20(42)39-4-6-45(43,7-5-39)36-11-35/h1-3,8-10,21H,4-7H2,(H,37,41)(H,38,40).

What are the key properties of N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide?

N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide has a molecular weight of 738.38 g/mol, XLogP of 5.32, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-bromo-6-(difluoromethoxy)-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-3-[[2-(1-cyanoimino-1-oxo-1,4-thiazinan-4-yl)-2-oxoacetyl]amino]benzamide is sourced from PubChem (CID 145151888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).