N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide

C20H24FN5O3S2 — CID 122619496

IUPACN-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide
SMILESCN1CCN(C(=O)CCc2c(NS(=O)(=O)c3cccs3)cc3c(ncn3C)c2F)CC1
InChIInChI=1S/C20H24FN5O3S2/c1-24-7-9-26(10-8-24)17(27)6-5-14-15(23-31(28,29)18-4-3-11-30-18)12-16-20(19(14)21)22-13-25(16)2/h3-4,11-13,23H,5-10H2,1-2H3
InChIKeyOXZZFLDQXIBOIM-UHFFFAOYSA-N
MW465.58 g/mol
LogP2.28
Rot. Bonds6

About N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide

N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide (PubChem CID 122619496) has the molecular formula C20H24FN5O3S2 and a molecular weight of 465.58 g/mol. Its IUPAC name is N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide.

Molecular Properties

Compound NameN-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide
PubChem CID122619496
Molecular FormulaC20H24FN5O3S2
Molecular Weight465.58 g/mol
Exact Mass465.13
IUPAC NameN-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide
SMILESCN1CCN(C(=O)CCc2c(NS(=O)(=O)c3cccs3)cc3c(ncn3C)c2F)CC1
InChIInChI=1S/C20H24FN5O3S2/c1-24-7-9-26(10-8-24)17(27)6-5-14-15(23-31(28,29)18-4-3-11-30-18)12-16-20(19(14)21)22-13-25(16)2/h3-4,11-13,23H,5-10H2,1-2H3
InChIKeyOXZZFLDQXIBOIM-UHFFFAOYSA-N
XLogP2.28
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.58
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide?
The IUPAC name of N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide (CID 122619496) is N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide.
What is the SMILES notation for N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide?
The canonical SMILES for N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide is CN1CCN(C(=O)CCc2c(NS(=O)(=O)c3cccs3)cc3c(ncn3C)c2F)CC1.
What is the InChIKey of N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide?
The InChIKey is OXZZFLDQXIBOIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24FN5O3S2/c1-24-7-9-26(10-8-24)17(27)6-5-14-15(23-31(28,29)18-4-3-11-30-18)12-16-20(19(14)21)22-13-25(16)2/h3-4,11-13,23H,5-10H2,1-2H3.
What are the key properties of N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide?
N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide has a molecular weight of 465.58 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[7-fluoro-3-methyl-6-[3-(4-methylpiperazin-1-yl)-3-oxopropyl]benzimidazol-5-yl]thiophene-2-sulfonamide is sourced from PubChem (CID 122619496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).