3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate

C18H19N3O5S — CID 87960756

IUPAC3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCn2c(C)nc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C18H19N3O5S/c1-13-4-7-16(8-5-13)27(24,25)26-11-3-10-20-14(2)19-17-12-15(21(22)23)6-9-18(17)20/h4-9,12H,3,10-11H2,1-2H3
InChIKeyGBCAJXPEAZWTAC-UHFFFAOYSA-N
MW389.43 g/mol
LogP3.36
Rot. Bonds7

About 3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate

3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate (PubChem CID 87960756) has the molecular formula C18H19N3O5S and a molecular weight of 389.43 g/mol. Its IUPAC name is 3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate
PubChem CID87960756
Molecular FormulaC18H19N3O5S
Molecular Weight389.43 g/mol
Exact Mass389.10
IUPAC Name3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCCn2c(C)nc3cc([N+](=O)[O-])ccc32)cc1
InChIInChI=1S/C18H19N3O5S/c1-13-4-7-16(8-5-13)27(24,25)26-11-3-10-20-14(2)19-17-12-15(21(22)23)6-9-18(17)20/h4-9,12H,3,10-11H2,1-2H3
InChIKeyGBCAJXPEAZWTAC-UHFFFAOYSA-N
XLogP3.36
TPSA104.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.43
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-methyl-1-(4-methylphenyl)-5-nitrobenzimidazole
CID 622425
3-[1-(4-nitrophenyl)triazol-4-yl]propyl 4-methylbenzenesulfonate
CID 122455337
N-[2-(1-ethyl-5-nitrobenzimidazol-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 91823769
2-[3-(2-methylbenzimidazol-1-yl)propylamino]-5-nitrobenzenesulfonamide
CID 78782208
(2-fluoro-5-nitrophenyl)methyl 4-methylbenzenesulfonate
CID 86673337
3-iodopropyl 4-methylbenzenesulfonate
CID 15153847
1-methyl-2-[4-(1-methyl-5-nitrobenzimidazol-2-yl)phenyl]-5-nitrobenzimidazole
CID 138618315
CID 89044712
CID 89044712
N-[3-(2-methylbenzimidazol-1-yl)propyl]-3-nitrobenzamide
CID 51277941
4-[2-(hydroxymethyl)-5-nitrobenzimidazol-1-yl]butan-1-ol
CID 3652061
2-[bromo(difluoro)methyl]-1-butyl-5-nitrobenzimidazole
CID 101470321
2-[2-(2-methylbenzimidazol-1-yl)ethylamino]-5-nitrobenzenesulfonamide
CID 78814690

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate?
The IUPAC name of 3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate (CID 87960756) is 3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate.
What is the SMILES notation for 3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate?
The canonical SMILES for 3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCCn2c(C)nc3cc([N+](=O)[O-])ccc32)cc1.
What is the InChIKey of 3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate?
The InChIKey is GBCAJXPEAZWTAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O5S/c1-13-4-7-16(8-5-13)27(24,25)26-11-3-10-20-14(2)19-17-12-15(21(22)23)6-9-18(17)20/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate?
3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate has a molecular weight of 389.43 g/mol, XLogP of 3.36, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methyl-5-nitrobenzimidazol-1-yl)propyl 4-methylbenzenesulfonate is sourced from PubChem (CID 87960756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).