N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide

C22H26N4O3S — CID 53064017

IUPACN-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
SMILESCc1cccc(NC(=O)CCn2cnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1C
InChIInChI=1S/C22H26N4O3S/c1-16-6-5-7-19(17(16)2)24-22(27)10-13-25-15-23-20-14-18(8-9-21(20)25)30(28,29)26-11-3-4-12-26/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,24,27)
InChIKeyDMIUIBBKAWSURY-UHFFFAOYSA-N
MW426.54 g/mol
LogP3.47
Rot. Bonds6

About N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide

N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide (PubChem CID 53064017) has the molecular formula C22H26N4O3S and a molecular weight of 426.54 g/mol. Its IUPAC name is N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide.

Molecular Properties

Compound NameN-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
PubChem CID53064017
Molecular FormulaC22H26N4O3S
Molecular Weight426.54 g/mol
Exact Mass426.17
IUPAC NameN-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
SMILESCc1cccc(NC(=O)CCn2cnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1C
InChIInChI=1S/C22H26N4O3S/c1-16-6-5-7-19(17(16)2)24-22(27)10-13-25-15-23-20-14-18(8-9-21(20)25)30(28,29)26-11-3-4-12-26/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,24,27)
InChIKeyDMIUIBBKAWSURY-UHFFFAOYSA-N
XLogP3.47
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.54
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064265
ethyl 3-[3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanoylamino]benzoate
CID 53064019
3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-[3-(trifluoromethyl)phenyl]propanamide
CID 53064004
3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)-N-(1,3-thiazol-2-yl)propanamide
CID 50777025
N-(1,3-benzothiazol-2-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064041
3-(benzimidazol-1-yl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17480456
N-(1,3-benzodioxol-5-yl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064059
N-(3-methoxypropyl)-3-(5-piperidin-1-ylsulfonylbenzimidazol-1-yl)propanamide
CID 53064294
2-(2,3-dimethylanilino)-N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 9080862
N-(2,3-dimethylphenyl)-2-(2-oxo-6-pyrrolidin-1-ylsulfonyl-1,3-benzoxazol-3-yl)acetamide
CID 23603586
3-(benzimidazol-1-yl)-N-[3-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 60582181
2-[6-(azepan-1-ylsulfonyl)-2-oxo-1,3-benzoxazol-3-yl]-N-(2,3-dimethylphenyl)acetamide
CID 23603550

Frequently Asked Questions

What is the IUPAC name of N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
The IUPAC name of N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide (CID 53064017) is N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide.
What is the SMILES notation for N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
The canonical SMILES for N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide is Cc1cccc(NC(=O)CCn2cnc3cc(S(=O)(=O)N4CCCC4)ccc32)c1C.
What is the InChIKey of N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
The InChIKey is DMIUIBBKAWSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3S/c1-16-6-5-7-19(17(16)2)24-22(27)10-13-25-15-23-20-14-18(8-9-21(20)25)30(28,29)26-11-3-4-12-26/h5-9,14-15H,3-4,10-13H2,1-2H3,(H,24,27).
What are the key properties of N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide?
N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide has a molecular weight of 426.54 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3-dimethylphenyl)-3-(5-pyrrolidin-1-ylsulfonylbenzimidazol-1-yl)propanamide is sourced from PubChem (CID 53064017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).