[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate

C18H17Cl2N3O5S — CID 86622294

IUPAC[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C18H17Cl2N3O5S/c1-18(2,3)27-17(24)23-16-21-13-8-7-10(9-14(13)22-16)28-29(25,26)15-11(19)5-4-6-12(15)20/h4-9H,1-3H3,(H2,21,22,23,24)
InChIKeyMBIGZZCHBXFTCO-UHFFFAOYSA-N
MW458.32 g/mol
LogP4.98
Rot. Bonds4

About [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate

[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate (PubChem CID 86622294) has the molecular formula C18H17Cl2N3O5S and a molecular weight of 458.32 g/mol. Its IUPAC name is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate.

Molecular Properties

Compound Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
PubChem CID86622294
Molecular FormulaC18H17Cl2N3O5S
Molecular Weight458.32 g/mol
Exact Mass457.03
IUPAC Name[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
SMILESCC(C)(C)OC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1
InChIInChI=1S/C18H17Cl2N3O5S/c1-18(2,3)27-17(24)23-16-21-13-8-7-10(9-14(13)22-16)28-29(25,26)15-11(19)5-4-6-12(15)20/h4-9H,1-3H3,(H2,21,22,23,24)
InChIKeyMBIGZZCHBXFTCO-UHFFFAOYSA-N
XLogP4.98
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.32
LogP ≤ 54.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(benzylcarbamoylamino)-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 87123396
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
CID 22147004
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate
CID 88844156
tert-butyl N-(6-amino-1H-benzimidazol-2-yl)carbamate
CID 69105949
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
[2-[2-(4-benzylpiperazin-1-yl)ethylcarbamoylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate
CID 87123409
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
4-[2-[[6-(2,6-dichlorophenyl)sulfonyloxy-1H-benzimidazol-2-yl]carbamoylamino]ethyl]piperidine-1-carboxylic acid
CID 87123377
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347884
(2-chloro-6-methylphenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347988
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
CID 12018856

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The IUPAC name of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate (CID 86622294) is [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate.
What is the SMILES notation for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The canonical SMILES for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate is CC(C)(C)OC(=O)Nc1nc2ccc(OS(=O)(=O)c3c(Cl)cccc3Cl)cc2[nH]1.
What is the InChIKey of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
The InChIKey is MBIGZZCHBXFTCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O5S/c1-18(2,3)27-17(24)23-16-21-13-8-7-10(9-14(13)22-16)28-29(25,26)15-11(19)5-4-6-12(15)20/h4-9H,1-3H3,(H2,21,22,23,24).
What are the key properties of [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate?
[2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate has a molecular weight of 458.32 g/mol, XLogP of 4.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methylpropan-2-yl)oxycarbonylamino]-3H-benzimidazol-5-yl] 2,6-dichlorobenzenesulfonate is sourced from PubChem (CID 86622294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).