N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide

C23H26N4O5S — CID 24619947

IUPACN-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCCn1cnc2ccccc21)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H26N4O5S/c28-23(24-10-4-11-26-16-25-18-5-1-2-6-19(18)26)20-7-3-12-27(20)33(29,30)17-8-9-21-22(15-17)32-14-13-31-21/h1-2,5-6,8-9,15-16,20H,3-4,7,10-14H2,(H,24,28)
InChIKeyNHFBNLSCAPJLPA-UHFFFAOYSA-N
MW470.55 g/mol
LogP2.17
Rot. Bonds7

About N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide

N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide (PubChem CID 24619947) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
PubChem CID24619947
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
SMILESO=C(NCCCn1cnc2ccccc21)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2
InChIInChI=1S/C23H26N4O5S/c28-23(24-10-4-11-26-16-25-18-5-1-2-6-19(18)26)20-7-3-12-27(20)33(29,30)17-8-9-21-22(15-17)32-14-13-31-21/h1-2,5-6,8-9,15-16,20H,3-4,7,10-14H2,(H,24,28)
InChIKeyNHFBNLSCAPJLPA-UHFFFAOYSA-N
XLogP2.17
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-pyridin-2-ylethyl)pyrrolidine-2-carboxamide
CID 30261453
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(pyridin-2-ylmethyl)pyrrolidine-2-carboxamide
CID 30260757
methyl 6-[[1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carbonyl]amino]hexanoate
CID 43053567
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-thiophen-2-ylethyl)pyrrolidine-2-carboxamide
CID 42907955
(2S)-N-[(2-chlorophenyl)methyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 25491791
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(3-fluorophenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619880
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-quinolin-2-ylpyrrolidine-2-carboxamide
CID 95346621
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 42031133
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[2-(4-methoxyphenyl)ethyl]pyrrolidine-2-carboxamide
CID 24619724
(2S)-N-[(2S)-butan-2-yl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide
CID 30476789
1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-(2-ethylhexyl)pyrrolidine-2-carboxamide
CID 43008366
(2S)-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-N-[(2R)-6-methylheptan-2-yl]pyrrolidine-2-carboxamide
CID 30381376

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide (CID 24619947) is N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide is O=C(NCCCn1cnc2ccccc21)C1CCCN1S(=O)(=O)c1ccc2c(c1)OCCO2.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
The InChIKey is NHFBNLSCAPJLPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O5S/c28-23(24-10-4-11-26-16-25-18-5-1-2-6-19(18)26)20-7-3-12-27(20)33(29,30)17-8-9-21-22(15-17)32-14-13-31-21/h1-2,5-6,8-9,15-16,20H,3-4,7,10-14H2,(H,24,28).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide?
N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide has a molecular weight of 470.55 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-1-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 24619947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).