2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

C25H33N5O3S — CID 50823827

IUPAC2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc4cc(C(=O)NC(C)C)ccc4n3C)CC2)c1
InChIInChI=1S/C25H33N5O3S/c1-17(2)26-25(31)20-8-9-22-21(15-20)27-24(28(22)5)16-29-10-12-30(13-11-29)34(32,33)23-14-18(3)6-7-19(23)4/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,26,31)
InChIKeyMSXUXINMAUZRRD-UHFFFAOYSA-N
MW483.64 g/mol
LogP2.83
Rot. Bonds6

About 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide

2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (PubChem CID 50823827) has the molecular formula C25H33N5O3S and a molecular weight of 483.64 g/mol. Its IUPAC name is 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
PubChem CID50823827
Molecular FormulaC25H33N5O3S
Molecular Weight483.64 g/mol
Exact Mass483.23
IUPAC Name2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
SMILESCc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc4cc(C(=O)NC(C)C)ccc4n3C)CC2)c1
InChIInChI=1S/C25H33N5O3S/c1-17(2)26-25(31)20-8-9-22-21(15-20)27-24(28(22)5)16-29-10-12-30(13-11-29)34(32,33)23-14-18(3)6-7-19(23)4/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,26,31)
InChIKeyMSXUXINMAUZRRD-UHFFFAOYSA-N
XLogP2.83
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.64
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide
CID 50823801
4-methyl-N-[(2R)-3-methylbutan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 8923305
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968748
N-[(1R)-1-(2,5-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968747
N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methyl-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968791
4-methoxy-N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]benzamide
CID 46263404
4-methyl-N-[(1R)-1-(4-methylphenyl)ethyl]-3-(4-methylpiperazin-1-yl)sulfonylbenzamide
CID 99968784
3-(azepan-1-ylsulfonyl)-N-[(1R)-1-(2,4-dimethylphenyl)ethyl]-4-methylbenzamide
CID 28635502
2-methyl-N-[1-methyl-2-[(4-methylsulfonylpiperazin-1-yl)methyl]benzimidazol-5-yl]propanamide
CID 23611212
N,N,1-trimethyl-2-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]benzimidazole-5-carboxamide
CID 46379877
2-[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(2R)-pentan-2-yl]acetamide
CID 8744706
N,N,1-trimethyl-2-[(4-propylsulfonylpiperazin-1-yl)methyl]benzimidazole-5-carboxamide
CID 20955787

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The IUPAC name of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide (CID 50823827) is 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide.
What is the SMILES notation for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The canonical SMILES for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is Cc1ccc(C)c(S(=O)(=O)N2CCN(Cc3nc4cc(C(=O)NC(C)C)ccc4n3C)CC2)c1.
What is the InChIKey of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
The InChIKey is MSXUXINMAUZRRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N5O3S/c1-17(2)26-25(31)20-8-9-22-21(15-20)27-24(28(22)5)16-29-10-12-30(13-11-29)34(32,33)23-14-18(3)6-7-19(23)4/h6-9,14-15,17H,10-13,16H2,1-5H3,(H,26,31).
What are the key properties of 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide?
2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide has a molecular weight of 483.64 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-1-methyl-N-propan-2-ylbenzimidazole-5-carboxamide is sourced from PubChem (CID 50823827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).