2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

C22H27N5O4S — CID 45354437

IUPAC2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1
InChIInChI=1S/C22H27N5O4S/c1-14-4-5-15(2)20(12-14)32(30,31)27-10-8-26(9-11-27)16(3)21(28)23-17-6-7-18-19(13-17)25-22(29)24-18/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,28)(H2,24,25,29)
InChIKeyKXENAVIOYSJAQQ-UHFFFAOYSA-N
MW457.56 g/mol
LogP1.81
Rot. Bonds5

About 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide

2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (PubChem CID 45354437) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.

Molecular Properties

Compound Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
PubChem CID45354437
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1
InChIInChI=1S/C22H27N5O4S/c1-14-4-5-15(2)20(12-14)32(30,31)27-10-8-26(9-11-27)16(3)21(28)23-17-6-7-18-19(13-17)25-22(29)24-18/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,28)(H2,24,25,29)
InChIKeyKXENAVIOYSJAQQ-UHFFFAOYSA-N
XLogP1.81
TPSA118.37 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-[4-(2,3,5,6-tetramethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 26450068
2-[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 24507059
(2S)-N-(2,5-dimethylphenyl)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 9494294
(2S)-2-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 41190072
N-tert-butyl-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 51242936
N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)-2-piperidin-1-ylpropanamide
CID 22109568
(2S)-N-(4-acetylphenyl)-2-[4-(2,4-dimethylphenyl)sulfonylpiperazin-1-yl]propanamide
CID 2368604
(2S)-2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2,3,4-trifluorophenyl)propanamide
CID 2655742
(2S)-N-[4-(difluoromethoxy)phenyl]-2-[4-[(2-oxo-1,3-dihydrobenzimidazol-5-yl)sulfonyl]piperazin-1-yl]propanamide
CID 51727524
(2R)-2-[4-(2-chlorophenyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9445025
(2R)-2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 98445831
(2R)-2-[4-(4-fluorophenyl)piperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide
CID 9431483

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The IUPAC name of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide (CID 45354437) is 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide.
What is the SMILES notation for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The canonical SMILES for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(C(C)C(=O)Nc3ccc4[nH]c(=O)[nH]c4c3)CC2)c1.
What is the InChIKey of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
The InChIKey is KXENAVIOYSJAQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-14-4-5-15(2)20(12-14)32(30,31)27-10-8-26(9-11-27)16(3)21(28)23-17-6-7-18-19(13-17)25-22(29)24-18/h4-7,12-13,16H,8-11H2,1-3H3,(H,23,28)(H2,24,25,29).
What are the key properties of 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide?
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide has a molecular weight of 457.56 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(2-oxo-1,3-dihydrobenzimidazol-5-yl)propanamide is sourced from PubChem (CID 45354437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).