sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride

C22H30N3NaO2S — CID 67626661

IUPACsodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(Cn2c(C)nc3ccccc32)cc1.[H-].[Na+]
InChIInChI=1S/C22H29N3O2S.Na.H/c1-4-5-6-9-17(2)24-28(26,27)20-14-12-19(13-15-20)16-25-18(3)23-21-10-7-8-11-22(21)25;;/h7-8,10-15,17,24H,4-6,9,16H2,1-3H3;;/q;+1;-1
InChIKeyIFBYNUVXKZCIGU-UHFFFAOYSA-N
MW423.56 g/mol
LogP1.76
Rot. Bonds9

About sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride

sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride (PubChem CID 67626661) has the molecular formula C22H30N3NaO2S and a molecular weight of 423.56 g/mol. Its IUPAC name is sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride.

Molecular Properties

Compound Namesodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride
PubChem CID67626661
Molecular FormulaC22H30N3NaO2S
Molecular Weight423.56 g/mol
Exact Mass423.20
IUPAC Namesodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride
SMILESCCCCCC(C)NS(=O)(=O)c1ccc(Cn2c(C)nc3ccccc32)cc1.[H-].[Na+]
InChIInChI=1S/C22H29N3O2S.Na.H/c1-4-5-6-9-17(2)24-28(26,27)20-14-12-19(13-15-20)16-25-18(3)23-21-10-7-8-11-22(21)25;;/h7-8,10-15,17,24H,4-6,9,16H2,1-3H3;;/q;+1;-1
InChIKeyIFBYNUVXKZCIGU-UHFFFAOYSA-N
XLogP1.76
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.56
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

Grapiprant
CID 11677589
1-(4-methylbenzenesulfonyl)-1H-1,3-benzodiazol-2-amine
CID 1088438
Pf-05212377
CID 46203710
Ethanesulfonamide, N-(1-((4,4-difluorocyclohexyl)methyl)-2-(1,1-dimethylethyl)-1H-benzimidazol-5-yl)-
CID 11675994
(2R,3R)-7-(methylsulfonyl)-3-(2,4,5-trifluorophenyl)-1,2,3,4-tetrahydropyrido[1,2-a]benzimidazol-2-amine
CID 11710963
2-[2-(4-methylphenyl)sulfonylethyl]-1H-benzimidazole
CID 685518
2-Methyl-1-(4-methylphenyl)sulfonylbenzimidazole
CID 755364
1-benzyl-1H-benzimidazole-2-sulfonic acid
CID 2772580
N-(1-benzyl-1H-benzo[d]imidazol-5-yl)-2,4,6-trimethylbenzenesulfonamide
CID 44567335
4-Chloro-N-[(1r)-1-[1-Ethyl-6-(Trifluoromethyl)benzimidazol-2-Yl]ethyl]benzenesulfonamide
CID 59177179
4-(5-Benzenesulfonylamino-1-methyl-1H-benzoimidazol-2-ylmethyl)-benzamidine
CID 446805
N-Methyl-N-{2-methyl-4-[(1R,5S)-3-(2-methyl-1H-benzimidazol-1-yl)-8-azabicyclo[3.2.1]oct-8-yl]-2-phenylbutyl}benzenesulfonamide
CID 50942877

Frequently Asked Questions

What is the IUPAC name of sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride?
The IUPAC name of sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride (CID 67626661) is sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride.
What is the SMILES notation for sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride?
The canonical SMILES for sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride is CCCCCC(C)NS(=O)(=O)c1ccc(Cn2c(C)nc3ccccc32)cc1.[H-].[Na+].
What is the InChIKey of sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride?
The InChIKey is IFBYNUVXKZCIGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2S.Na.H/c1-4-5-6-9-17(2)24-28(26,27)20-14-12-19(13-15-20)16-25-18(3)23-21-10-7-8-11-22(21)25;;/h7-8,10-15,17,24H,4-6,9,16H2,1-3H3;;/q;+1;-1.
What are the key properties of sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride?
sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride has a molecular weight of 423.56 g/mol, XLogP of 1.76, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;N-heptan-2-yl-4-[(2-methylbenzimidazol-1-yl)methyl]benzenesulfonamide;hydride is sourced from PubChem (CID 67626661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).