2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate

C23H28ClN3O5S — CID 13015892

IUPAC2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c(CCNC(=O)OC(C)(C)C)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16-5-8-18(9-6-16)33(29,30)31-14-13-27-20-15-17(24)7-10-19(20)26-21(27)11-12-25-22(28)32-23(2,3)4/h5-10,15H,11-14H2,1-4H3,(H,25,28)
InChIKeyRCCBWOKUEGQFER-UHFFFAOYSA-N
MW494.01 g/mol
LogP4.47
Rot. Bonds8

About 2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate

2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate (PubChem CID 13015892) has the molecular formula C23H28ClN3O5S and a molecular weight of 494.01 g/mol. Its IUPAC name is 2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate.

Molecular Properties

Compound Name2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
PubChem CID13015892
Molecular FormulaC23H28ClN3O5S
Molecular Weight494.01 g/mol
Exact Mass493.14
IUPAC Name2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)OCCn2c(CCNC(=O)OC(C)(C)C)nc3ccc(Cl)cc32)cc1
InChIInChI=1S/C23H28ClN3O5S/c1-16-5-8-18(9-6-16)33(29,30)31-14-13-27-20-15-17(24)7-10-19(20)26-21(27)11-12-25-22(28)32-23(2,3)4/h5-10,15H,11-14H2,1-4H3,(H,25,28)
InChIKeyRCCBWOKUEGQFER-UHFFFAOYSA-N
XLogP4.47
TPSA99.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.01
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

2-[6-bromo-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
CID 59442867
2-[2-(2-aminoethyl)-6-bromobenzimidazol-1-yl]ethyl 4-methylbenzenesulfonate
CID 59442868
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 146225806
tert-butyl N-[2-[1-ethyl-6-(trifluoromethyl)benzimidazol-2-yl]ethyl]carbamate
CID 91107429
tert-butyl N-[2-[1-(cyclopropylmethyl)-6-fluorobenzimidazol-2-yl]ethyl]carbamate
CID 123697961
[1,1,2,2-tetradeuterio-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl] 4-methylbenzenesulfonate
CID 89368645
2-[(2-methylpropan-2-yl)oxycarbonylamino]oxyethyl 4-methylbenzenesulfonate
CID 165437721
2-[(2-methylpropan-2-yl)oxycarbonyl-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]amino]ethyl 4-methylbenzenesulfonate
CID 10050493
tert-butyl N-[2-(3,7-dichloroquinoxalin-2-yl)ethyl]carbamate
CID 117274813
[(2S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl] 4-methylbenzenesulfonate
CID 10246973
[6-chloro-1-(2-hydroxyethyl)benzimidazol-2-yl]methyl 2-[methyl-(4-methylphenyl)sulfonylamino]acetate
CID 4794969
tert-butyl N-(2-hydroxyethyl)carbamate;1-chloro-4-methylbenzene
CID 145267915

Frequently Asked Questions

What is the IUPAC name of 2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?
The IUPAC name of 2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate (CID 13015892) is 2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate.
What is the SMILES notation for 2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?
The canonical SMILES for 2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)OCCn2c(CCNC(=O)OC(C)(C)C)nc3ccc(Cl)cc32)cc1.
What is the InChIKey of 2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?
The InChIKey is RCCBWOKUEGQFER-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN3O5S/c1-16-5-8-18(9-6-16)33(29,30)31-14-13-27-20-15-17(24)7-10-19(20)26-21(27)11-12-25-22(28)32-23(2,3)4/h5-10,15H,11-14H2,1-4H3,(H,25,28).
What are the key properties of 2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate?
2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate has a molecular weight of 494.01 g/mol, XLogP of 4.47, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-chloro-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]benzimidazol-1-yl]ethyl 4-methylbenzenesulfonate is sourced from PubChem (CID 13015892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).