6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine

C19H19F2N3O4S2 — CID 54146843

IUPAC6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine
SMILESCC(C)S(=O)(=O)c1cc(C(=CS(C)(=O)=O)c2cccc(F)c2F)cc2[nH]c(N)nc12
InChIInChI=1S/C19H19F2N3O4S2/c1-10(2)30(27,28)16-8-11(7-15-18(16)24-19(22)23-15)13(9-29(3,25)26)12-5-4-6-14(20)17(12)21/h4-10H,1-3H3,(H3,22,23,24)
InChIKeyOEYYBQGQMSKQJD-UHFFFAOYSA-N
MW455.51 g/mol
LogP3.04
Rot. Bonds5

About 6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine

6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine (PubChem CID 54146843) has the molecular formula C19H19F2N3O4S2 and a molecular weight of 455.51 g/mol. Its IUPAC name is 6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine
PubChem CID54146843
Molecular FormulaC19H19F2N3O4S2
Molecular Weight455.51 g/mol
Exact Mass455.08
IUPAC Name6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine
SMILESCC(C)S(=O)(=O)c1cc(C(=CS(C)(=O)=O)c2cccc(F)c2F)cc2[nH]c(N)nc12
InChIInChI=1S/C19H19F2N3O4S2/c1-10(2)30(27,28)16-8-11(7-15-18(16)24-19(22)23-15)13(9-29(3,25)26)12-5-4-6-14(20)17(12)21/h4-10H,1-3H3,(H3,22,23,24)
InChIKeyOEYYBQGQMSKQJD-UHFFFAOYSA-N
XLogP3.04
TPSA122.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.51
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine?
The IUPAC name of 6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine (CID 54146843) is 6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine?
The canonical SMILES for 6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine is CC(C)S(=O)(=O)c1cc(C(=CS(C)(=O)=O)c2cccc(F)c2F)cc2[nH]c(N)nc12.
What is the InChIKey of 6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine?
The InChIKey is OEYYBQGQMSKQJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19F2N3O4S2/c1-10(2)30(27,28)16-8-11(7-15-18(16)24-19(22)23-15)13(9-29(3,25)26)12-5-4-6-14(20)17(12)21/h4-10H,1-3H3,(H3,22,23,24).
What are the key properties of 6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine?
6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine has a molecular weight of 455.51 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(2,3-difluorophenyl)-2-methylsulfonylethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 54146843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).