3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide

C26H30N4O3S — CID 31063333

IUPAC3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide
SMILESC#Cc1cccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2CCCC)c1
InChIInChI=1S/C26H30N4O3S/c1-3-5-17-30-24-12-11-22(34(32,33)29-15-6-7-16-29)19-23(24)28-25(30)13-14-26(31)27-21-10-8-9-20(4-2)18-21/h2,8-12,18-19H,3,5-7,13-17H2,1H3,(H,27,31)
InChIKeyYRSFLLIHHMORSV-UHFFFAOYSA-N
MW478.62 g/mol
LogP4.17
Rot. Bonds9

About 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide

3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide (PubChem CID 31063333) has the molecular formula C26H30N4O3S and a molecular weight of 478.62 g/mol. Its IUPAC name is 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide.

Molecular Properties

Compound Name3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide
PubChem CID31063333
Molecular FormulaC26H30N4O3S
Molecular Weight478.62 g/mol
Exact Mass478.20
IUPAC Name3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide
SMILESC#Cc1cccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2CCCC)c1
InChIInChI=1S/C26H30N4O3S/c1-3-5-17-30-24-12-11-22(34(32,33)29-15-6-7-16-29)19-23(24)28-25(30)13-14-26(31)27-21-10-8-9-20(4-2)18-21/h2,8-12,18-19H,3,5-7,13-17H2,1H3,(H,27,31)
InChIKeyYRSFLLIHHMORSV-UHFFFAOYSA-N
XLogP4.17
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.62
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethylphenyl)propanamide
CID 32737011
N-methyl-3-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoylamino]benzamide
CID 24615509
N-naphthalen-2-yl-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24638965
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(2,2,2-trifluoroethyl)propanamide
CID 37067199
N-(2-ethylphenyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 37337471
N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24615552
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24655585
N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 16580086
N-(4-methylcyclohexyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 42999177
N-(4-fluorophenyl)-3-(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)propanamide
CID 42547246
N-(2,6-difluorophenyl)-3-(5-morpholin-4-ylsulfonyl-1-propylbenzimidazol-2-yl)propanamide
CID 55345807
N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 25330750

Frequently Asked Questions

What is the IUPAC name of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide?
The IUPAC name of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide (CID 31063333) is 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide.
What is the SMILES notation for 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide?
The canonical SMILES for 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide is C#Cc1cccc(NC(=O)CCc2nc3cc(S(=O)(=O)N4CCCC4)ccc3n2CCCC)c1.
What is the InChIKey of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide?
The InChIKey is YRSFLLIHHMORSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4O3S/c1-3-5-17-30-24-12-11-22(34(32,33)29-15-6-7-16-29)19-23(24)28-25(30)13-14-26(31)27-21-10-8-9-20(4-2)18-21/h2,8-12,18-19H,3,5-7,13-17H2,1H3,(H,27,31).
What are the key properties of 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide?
3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide has a molecular weight of 478.62 g/mol, XLogP of 4.17, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-butyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(3-ethynylphenyl)propanamide is sourced from PubChem (CID 31063333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).