1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

C22H23N5O2S — CID 118674389

IUPAC1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
SMILESC[C@@H]1C[C@@H](Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23N5O2S/c1-16-9-17(14-27(16)30(28,29)20-5-3-2-4-6-20)13-26-15-23-21-10-18(7-8-22(21)26)19-11-24-25-12-19/h2-8,10-12,15-17H,9,13-14H2,1H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyQQSLDKDSJKBTCN-SJORKVTESA-N
MW421.53 g/mol
LogP3.53
Rot. Bonds5

About 1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole

1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (PubChem CID 118674389) has the molecular formula C22H23N5O2S and a molecular weight of 421.53 g/mol. Its IUPAC name is 1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.

Molecular Properties

Compound Name1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
PubChem CID118674389
Molecular FormulaC22H23N5O2S
Molecular Weight421.53 g/mol
Exact Mass421.16
IUPAC Name1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole
SMILESC[C@@H]1C[C@@H](Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1
InChIInChI=1S/C22H23N5O2S/c1-16-9-17(14-27(16)30(28,29)20-5-3-2-4-6-20)13-26-15-23-21-10-18(7-8-22(21)26)19-11-24-25-12-19/h2-8,10-12,15-17H,9,13-14H2,1H3,(H,24,25)/t16-,17+/m1/s1
InChIKeyQQSLDKDSJKBTCN-SJORKVTESA-N
XLogP3.53
TPSA83.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.53
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The IUPAC name of 1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole (CID 118674389) is 1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole.
What is the SMILES notation for 1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The canonical SMILES for 1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is C[C@@H]1C[C@@H](Cn2cnc3cc(-c4cn[nH]c4)ccc32)CN1S(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
The InChIKey is QQSLDKDSJKBTCN-SJORKVTESA-N. The full InChI is InChI=1S/C22H23N5O2S/c1-16-9-17(14-27(16)30(28,29)20-5-3-2-4-6-20)13-26-15-23-21-10-18(7-8-22(21)26)19-11-24-25-12-19/h2-8,10-12,15-17H,9,13-14H2,1H3,(H,24,25)/t16-,17+/m1/s1.
What are the key properties of 1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole?
1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole has a molecular weight of 421.53 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(3S,5R)-1-(benzenesulfonyl)-5-methylpyrrolidin-3-yl]methyl]-5-(1H-pyrazol-4-yl)benzimidazole is sourced from PubChem (CID 118674389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).