2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

C19H19F2N5O2S2 — CID 55531803

IUPAC2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nc3cc(F)c(F)cc3[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H19F2N5O2S2/c1-4-26-17-6-5-11(30(27,28)25(2)3)7-16(17)22-18(26)10-29-19-23-14-8-12(20)13(21)9-15(14)24-19/h5-9H,4,10H2,1-3H3,(H,23,24)
InChIKeyCLIVIFRXTAPJNM-UHFFFAOYSA-N
MW451.52 g/mol
LogP3.75
Rot. Bonds6

About 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide

2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (PubChem CID 55531803) has the molecular formula C19H19F2N5O2S2 and a molecular weight of 451.52 g/mol. Its IUPAC name is 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.

Molecular Properties

Compound Name2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
PubChem CID55531803
Molecular FormulaC19H19F2N5O2S2
Molecular Weight451.52 g/mol
Exact Mass451.09
IUPAC Name2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide
SMILESCCn1c(CSc2nc3cc(F)c(F)cc3[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21
InChIInChI=1S/C19H19F2N5O2S2/c1-4-26-17-6-5-11(30(27,28)25(2)3)7-16(17)22-18(26)10-29-19-23-14-8-12(20)13(21)9-15(14)24-19/h5-9H,4,10H2,1-3H3,(H,23,24)
InChIKeyCLIVIFRXTAPJNM-UHFFFAOYSA-N
XLogP3.75
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.52
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The IUPAC name of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide (CID 55531803) is 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide.
What is the SMILES notation for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The canonical SMILES for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is CCn1c(CSc2nc3cc(F)c(F)cc3[nH]2)nc2cc(S(=O)(=O)N(C)C)ccc21.
What is the InChIKey of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
The InChIKey is CLIVIFRXTAPJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N5O2S2/c1-4-26-17-6-5-11(30(27,28)25(2)3)7-16(17)22-18(26)10-29-19-23-14-8-12(20)13(21)9-15(14)24-19/h5-9H,4,10H2,1-3H3,(H,23,24).
What are the key properties of 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide?
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide has a molecular weight of 451.52 g/mol, XLogP of 3.75, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanylmethyl]-1-ethyl-N,N-dimethylbenzimidazole-5-sulfonamide is sourced from PubChem (CID 55531803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).