methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

C24H21F4N5O6S2 — CID 87824805

About methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate

methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate (PubChem CID 87824805) has the molecular formula C24H21F4N5O6S2 and a molecular weight of 615.59 g/mol. Its IUPAC name is methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate.

Molecular Properties

• Compound Name: methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
• PubChem CID: 87824805
• Molecular Formula: C24H21F4N5O6S2
• Molecular Weight: 615.59 g/mol
• Exact Mass: 615.09
• IUPAC Name: methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
• SMILES: COC(=O)Nc1nc2ccc(Sc3ccc(N(C(N)=O)c4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.CS(=O)(=O)O
• InChI: InChI=1S/C23H17F4N5O3S.CH4O3S/c1-35-22(34)31-21-29-17-9-7-15(11-18(17)30-21)36-14-5-3-13(4-6-14)32(20(28)33)19-10-12(23(25,26)27)2-8-16(19)24;1-5(2,3)4/h2-11H,1H3,(H2,28,33)(H2,29,30,31,34);1H3,(H,2,3,4)
• InChIKey: FOLQUQWZSAIZON-UHFFFAOYSA-N
• XLogP: 5.77
• TPSA: 167.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.59
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?

The IUPAC name of methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate (CID 87824805) is methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate.

What is the SMILES notation for methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?

The canonical SMILES for methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate is COC(=O)Nc1nc2ccc(Sc3ccc(N(C(N)=O)c4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.CS(=O)(=O)O.

What is the InChIKey of methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?

The InChIKey is FOLQUQWZSAIZON-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O3S.CH4O3S/c1-35-22(34)31-21-29-17-9-7-15(11-18(17)30-21)36-14-5-3-13(4-6-14)32(20(28)33)19-10-12(23(25,26)27)2-8-16(19)24;1-5(2,3)4/h2-11H,1H3,(H2,28,33)(H2,29,30,31,34);1H3,(H,2,3,4).

What are the key properties of methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate?

methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate has a molecular weight of 615.59 g/mol, XLogP of 5.77, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate is sourced from PubChem (CID 87824805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).