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

C23H19F4N5O7S2 — CID 56604030

IUPACmethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.O=S(=O)(O)O
InChIInChI=1S/C23H17F4N5O3S.H2O4S/c1-35-22(34)32-20-29-17-9-7-15(11-19(17)30-20)36-14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24;1-5(2,3)4/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34);(H2,1,2,3,4)
InChIKeyLCFRJLLZJJURNJ-UHFFFAOYSA-N
MW617.56 g/mol
LogP6.04
Rot. Bonds5

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

methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid (PubChem CID 56604030) has the molecular formula C23H19F4N5O7S2 and a molecular weight of 617.56 g/mol. Its IUPAC name is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid.

Molecular Properties

Compound Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid
PubChem CID56604030
Molecular FormulaC23H19F4N5O7S2
Molecular Weight617.56 g/mol
Exact Mass617.07
IUPAC Namemethyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.O=S(=O)(O)O
InChIInChI=1S/C23H17F4N5O3S.H2O4S/c1-35-22(34)32-20-29-17-9-7-15(11-19(17)30-20)36-14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24;1-5(2,3)4/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34);(H2,1,2,3,4)
InChIKeyLCFRJLLZJJURNJ-UHFFFAOYSA-N
XLogP6.04
TPSA182.74 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500617.56
LogP ≤ 56.04
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid?
The IUPAC name of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid (CID 56604030) is methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid.
What is the SMILES notation for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid?
The canonical SMILES for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid is COC(=O)Nc1nc2ccc(Sc3ccc(NC(=O)Nc4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.O=S(=O)(O)O.
What is the InChIKey of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid?
The InChIKey is LCFRJLLZJJURNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F4N5O3S.H2O4S/c1-35-22(34)32-20-29-17-9-7-15(11-19(17)30-20)36-14-5-3-13(4-6-14)28-21(33)31-18-10-12(23(25,26)27)2-8-16(18)24;1-5(2,3)4/h2-11H,1H3,(H2,28,31,33)(H2,29,30,32,34);(H2,1,2,3,4).
What are the key properties of methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid?
methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid has a molecular weight of 617.56 g/mol, XLogP of 6.04, 5 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[6-[4-[[2-fluoro-5-(trifluoromethyl)phenyl]carbamoylamino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate;sulfuric acid is sourced from PubChem (CID 56604030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).