6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine

C18H17FIN3O2S — CID 56978618

IUPAC6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine
SMILESCC(C)S(=O)(=O)c1cc(C(=CI)c2cccc(F)c2)cc2[nH]c(N)nc12
InChIInChI=1S/C18H17FIN3O2S/c1-10(2)26(24,25)16-8-12(7-15-17(16)23-18(21)22-15)14(9-20)11-4-3-5-13(19)6-11/h3-10H,1-2H3,(H3,21,22,23)
InChIKeyMRPXZSRQLGBXFW-UHFFFAOYSA-N
MW485.32 g/mol
LogP4.29
Rot. Bonds4

About 6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine

6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine (PubChem CID 56978618) has the molecular formula C18H17FIN3O2S and a molecular weight of 485.32 g/mol. Its IUPAC name is 6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine.

Molecular Properties

Compound Name6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine
PubChem CID56978618
Molecular FormulaC18H17FIN3O2S
Molecular Weight485.32 g/mol
Exact Mass485.01
IUPAC Name6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine
SMILESCC(C)S(=O)(=O)c1cc(C(=CI)c2cccc(F)c2)cc2[nH]c(N)nc12
InChIInChI=1S/C18H17FIN3O2S/c1-10(2)26(24,25)16-8-12(7-15-17(16)23-18(21)22-15)14(9-20)11-4-3-5-13(19)6-11/h3-10H,1-2H3,(H3,21,22,23)
InChIKeyMRPXZSRQLGBXFW-UHFFFAOYSA-N
XLogP4.29
TPSA88.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.32
LogP ≤ 54.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine?
The IUPAC name of 6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine (CID 56978618) is 6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine.
What is the SMILES notation for 6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine?
The canonical SMILES for 6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine is CC(C)S(=O)(=O)c1cc(C(=CI)c2cccc(F)c2)cc2[nH]c(N)nc12.
What is the InChIKey of 6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine?
The InChIKey is MRPXZSRQLGBXFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FIN3O2S/c1-10(2)26(24,25)16-8-12(7-15-17(16)23-18(21)22-15)14(9-20)11-4-3-5-13(19)6-11/h3-10H,1-2H3,(H3,21,22,23).
What are the key properties of 6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine?
6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine has a molecular weight of 485.32 g/mol, XLogP of 4.29, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-(3-fluorophenyl)-2-iodoethenyl]-4-propan-2-ylsulfonyl-1H-benzimidazol-2-amine is sourced from PubChem (CID 56978618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).