N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide

C22H24N4O2S2 — CID 44525220

IUPACN-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cccc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1
InChIInChI=1S/C22H24N4O2S2/c1-30(27,28)24-11-5-10-23-14-16-6-4-7-17(12-16)18-13-21(29-15-18)22-25-19-8-2-3-9-20(19)26-22/h2-4,6-9,12-13,15,23-24H,5,10-11,14H2,1H3,(H,25,26)
InChIKeyUJPHPAUMIVSBGL-UHFFFAOYSA-N
MW440.59 g/mol
LogP3.99
Rot. Bonds9

About N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide

N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide (PubChem CID 44525220) has the molecular formula C22H24N4O2S2 and a molecular weight of 440.59 g/mol. Its IUPAC name is N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide
PubChem CID44525220
Molecular FormulaC22H24N4O2S2
Molecular Weight440.59 g/mol
Exact Mass440.13
IUPAC NameN-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide
SMILESCS(=O)(=O)NCCCNCc1cccc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1
InChIInChI=1S/C22H24N4O2S2/c1-30(27,28)24-11-5-10-23-14-16-6-4-7-17(12-16)18-13-21(29-15-18)22-25-19-8-2-3-9-20(19)26-22/h2-4,6-9,12-13,15,23-24H,5,10-11,14H2,1H3,(H,25,26)
InChIKeyUJPHPAUMIVSBGL-UHFFFAOYSA-N
XLogP3.99
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.59
LogP ≤ 53.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide?
The IUPAC name of N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide (CID 44525220) is N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide.
What is the SMILES notation for N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide?
The canonical SMILES for N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide is CS(=O)(=O)NCCCNCc1cccc(-c2csc(-c3nc4ccccc4[nH]3)c2)c1.
What is the InChIKey of N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide?
The InChIKey is UJPHPAUMIVSBGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O2S2/c1-30(27,28)24-11-5-10-23-14-16-6-4-7-17(12-16)18-13-21(29-15-18)22-25-19-8-2-3-9-20(19)26-22/h2-4,6-9,12-13,15,23-24H,5,10-11,14H2,1H3,(H,25,26).
What are the key properties of N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide?
N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide has a molecular weight of 440.59 g/mol, XLogP of 3.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[5-(1H-benzimidazol-2-yl)thiophen-3-yl]phenyl]methylamino]propyl]methanesulfonamide is sourced from PubChem (CID 44525220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).