N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide

C21H24FN5O3S — CID 55457370

IUPACN-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
SMILESO=C(NCCCn1cnc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H24FN5O3S/c22-17-6-1-4-9-20(17)31(29,30)27-14-12-25(13-15-27)21(28)23-10-5-11-26-16-24-18-7-2-3-8-19(18)26/h1-4,6-9,16H,5,10-15H2,(H,23,28)
InChIKeyIVQLOQDWUYSLIB-UHFFFAOYSA-N
MW445.52 g/mol
LogP2.28
Rot. Bonds6

About N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide

N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide (PubChem CID 55457370) has the molecular formula C21H24FN5O3S and a molecular weight of 445.52 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
PubChem CID55457370
Molecular FormulaC21H24FN5O3S
Molecular Weight445.52 g/mol
Exact Mass445.16
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
SMILESO=C(NCCCn1cnc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2F)CC1
InChIInChI=1S/C21H24FN5O3S/c22-17-6-1-4-9-20(17)31(29,30)27-14-12-25(13-15-27)21(28)23-10-5-11-26-16-24-18-7-2-3-8-19(18)26/h1-4,6-9,16H,5,10-15H2,(H,23,28)
InChIKeyIVQLOQDWUYSLIB-UHFFFAOYSA-N
XLogP2.28
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[4-[3-(benzimidazol-1-yl)propylcarbamoyl]piperazin-1-yl]sulfonylbenzoate
CID 55457895
N-[3-(benzimidazol-1-yl)propyl]-2,6-difluorobenzamide
CID 86912487
N-[2-(4-fluorophenyl)ethyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 27532247
N-[3-(benzimidazol-1-yl)propyl]-4-[2-(3,5-dimethyl-1,2-oxazol-4-yl)acetyl]piperazine-1-carboxamide
CID 86879784
1-(benzenesulfonyl)-N-[3-(benzimidazol-1-yl)propyl]piperidine-4-carboxamide
CID 55408023
N-[3-(benzimidazol-1-yl)propyl]-2,2-dimethylpropanamide
CID 47127030
3-[4-(azepan-1-ylsulfonyl)phenyl]-N-[3-(benzimidazol-1-yl)propyl]propanamide
CID 24553342
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
N-[[4-(diethylaminomethyl)phenyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 17490101
1-[[4-(2,4-difluorophenyl)sulfonylpiperazin-1-yl]methyl]benzimidazole
CID 17422149
N-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide
CID 55629608
4-(2-fluorophenyl)sulfonyl-N-[(2-imidazol-1-ylphenyl)methyl]piperazine-1-carboxamide
CID 60580721

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide (CID 55457370) is N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide is O=C(NCCCn1cnc2ccccc21)N1CCN(S(=O)(=O)c2ccccc2F)CC1.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
The InChIKey is IVQLOQDWUYSLIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN5O3S/c22-17-6-1-4-9-20(17)31(29,30)27-14-12-25(13-15-27)21(28)23-10-5-11-26-16-24-18-7-2-3-8-19(18)26/h1-4,6-9,16H,5,10-15H2,(H,23,28).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide?
N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide has a molecular weight of 445.52 g/mol, XLogP of 2.28, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-4-(2-fluorophenyl)sulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 55457370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).