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

C24H21F4N5O6S2 — CID 87824805

IUPACmethanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(N(C(N)=O)c4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.CS(=O)(=O)O
InChIInChI=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)
InChIKeyFOLQUQWZSAIZON-UHFFFAOYSA-N
MW615.59 g/mol
LogP5.77
Rot. Bonds5

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 Namemethanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
PubChem CID87824805
Molecular FormulaC24H21F4N5O6S2
Molecular Weight615.59 g/mol
Exact Mass615.09
IUPAC Namemethanesulfonic acid;methyl N-[6-[4-[N-carbamoyl-2-fluoro-5-(trifluoromethyl)anilino]phenyl]sulfanyl-1H-benzimidazol-2-yl]carbamate
SMILESCOC(=O)Nc1nc2ccc(Sc3ccc(N(C(N)=O)c4cc(C(F)(F)F)ccc4F)cc3)cc2[nH]1.CS(=O)(=O)O
InChIInChI=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)
InChIKeyFOLQUQWZSAIZON-UHFFFAOYSA-N
XLogP5.77
TPSA167.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.59
LogP ≤ 55.77
H-Bond Donors ≤ 54
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 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).