4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide

C20H17N3O4S2 — CID 58381383

IUPAC4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cc1
InChIInChI=1S/C20H17N3O4S2/c21-29(26,27)13-6-3-12(4-7-13)5-9-15(24)14-8-10-16(25)19-18(14)22-20(23-19)17-2-1-11-28-17/h1-4,6-8,10-11,25H,5,9H2,(H,22,23)(H2,21,26,27)
InChIKeyDYFKTKJPVMKBQU-UHFFFAOYSA-N
MW427.51 g/mol
LogP3.46
Rot. Bonds6

About 4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide

4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide (PubChem CID 58381383) has the molecular formula C20H17N3O4S2 and a molecular weight of 427.51 g/mol. Its IUPAC name is 4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide
PubChem CID58381383
Molecular FormulaC20H17N3O4S2
Molecular Weight427.51 g/mol
Exact Mass427.07
IUPAC Name4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(CCC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cc1
InChIInChI=1S/C20H17N3O4S2/c21-29(26,27)13-6-3-12(4-7-13)5-9-15(24)14-8-10-16(25)19-18(14)22-20(23-19)17-2-1-11-28-17/h1-4,6-8,10-11,25H,5,9H2,(H,22,23)(H2,21,26,27)
InChIKeyDYFKTKJPVMKBQU-UHFFFAOYSA-N
XLogP3.46
TPSA126.14 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 53.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide?
The IUPAC name of 4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide (CID 58381383) is 4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide?
The canonical SMILES for 4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide is NS(=O)(=O)c1ccc(CCC(=O)c2ccc(O)c3[nH]c(-c4cccs4)nc23)cc1.
What is the InChIKey of 4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide?
The InChIKey is DYFKTKJPVMKBQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N3O4S2/c21-29(26,27)13-6-3-12(4-7-13)5-9-15(24)14-8-10-16(25)19-18(14)22-20(23-19)17-2-1-11-28-17/h1-4,6-8,10-11,25H,5,9H2,(H,22,23)(H2,21,26,27).
What are the key properties of 4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide?
4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide has a molecular weight of 427.51 g/mol, XLogP of 3.46, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(7-hydroxy-2-thiophen-2-yl-1H-benzimidazol-4-yl)-3-oxopropyl]benzenesulfonamide is sourced from PubChem (CID 58381383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).