[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate

C18H20N4O5S — CID 12018856

IUPAC[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC(C)C)cc3)cc2[nH]1
InChIInChI=1S/C18H20N4O5S/c1-11(2)19-12-4-7-14(8-5-12)28(24,25)27-13-6-9-15-16(10-13)21-17(20-15)22-18(23)26-3/h4-11,19H,1-3H3,(H2,20,21,22,23)
InChIKeyGTPDHSYEEQUJJZ-UHFFFAOYSA-N
MW404.45 g/mol
LogP3.33
Rot. Bonds6

About [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate (PubChem CID 12018856) has the molecular formula C18H20N4O5S and a molecular weight of 404.45 g/mol. Its IUPAC name is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
PubChem CID12018856
Molecular FormulaC18H20N4O5S
Molecular Weight404.45 g/mol
Exact Mass404.12
IUPAC Name[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate
SMILESCOC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC(C)C)cc3)cc2[nH]1
InChIInChI=1S/C18H20N4O5S/c1-11(2)19-12-4-7-14(8-5-12)28(24,25)27-13-6-9-15-16(10-13)21-17(20-15)22-18(23)26-3/h4-11,19H,1-3H3,(H2,20,21,22,23)
InChIKeyGTPDHSYEEQUJJZ-UHFFFAOYSA-N
XLogP3.33
TPSA122.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.45
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(trifluoromethoxy)benzenesulfonate
CID 23570432
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-imidazol-1-ylbenzenesulfonate
CID 12018850
(4-chlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347940
[2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate
CID 87767242
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2,4,6-trifluorobenzenesulfonate
CID 22147004
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate
CID 87767314
(3,5-dichlorophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347918
(3-bromophenyl) 2-(methoxycarbonylamino)-3H-benzimidazole-5-sulfonate
CID 23347884
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 2-methoxybenzenesulfonate
CID 88844156
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996
[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 87767918
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 12018371

Frequently Asked Questions

What is the IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate?
The IUPAC name of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate (CID 12018856) is [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate.
What is the SMILES notation for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate?
The canonical SMILES for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate is COC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC(C)C)cc3)cc2[nH]1.
What is the InChIKey of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate?
The InChIKey is GTPDHSYEEQUJJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O5S/c1-11(2)19-12-4-7-14(8-5-12)28(24,25)27-13-6-9-15-16(10-13)21-17(20-15)22-18(23)26-3/h4-11,19H,1-3H3,(H2,20,21,22,23).
What are the key properties of [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate?
[2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate has a molecular weight of 404.45 g/mol, XLogP of 3.33, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methoxycarbonylamino)-3H-benzimidazol-5-yl] 4-(propan-2-ylamino)benzenesulfonate is sourced from PubChem (CID 12018856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).