[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate

C20H22N4O6S — CID 87767692

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NCC(O)CO)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C20H22N4O6S/c25-11-14(26)10-21-13-3-6-16(7-4-13)31(28,29)30-15-5-8-17-18(9-15)23-20(22-17)24-19(27)12-1-2-12/h3-9,12,14,21,25-26H,1-2,10-11H2,(H2,22,23,24,27)
InChIKeyORXUVRROFKBJNU-UHFFFAOYSA-N
MW446.49 g/mol
LogP1.44
Rot. Bonds9

About [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate (PubChem CID 87767692) has the molecular formula C20H22N4O6S and a molecular weight of 446.49 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate
PubChem CID87767692
Molecular FormulaC20H22N4O6S
Molecular Weight446.49 g/mol
Exact Mass446.13
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NCC(O)CO)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C20H22N4O6S/c25-11-14(26)10-21-13-3-6-16(7-4-13)31(28,29)30-15-5-8-17-18(9-15)23-20(22-17)24-19(27)12-1-2-12/h3-9,12,14,21,25-26H,1-2,10-11H2,(H2,22,23,24,27)
InChIKeyORXUVRROFKBJNU-UHFFFAOYSA-N
XLogP1.44
TPSA153.64 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.49
LogP ≤ 51.44
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate (CID 87767692) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate is O=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NCC(O)CO)cc3)cc2[nH]1)C1CC1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate?
The InChIKey is ORXUVRROFKBJNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6S/c25-11-14(26)10-21-13-3-6-16(7-4-13)31(28,29)30-15-5-8-17-18(9-15)23-20(22-17)24-19(27)12-1-2-12/h3-9,12,14,21,25-26H,1-2,10-11H2,(H2,22,23,24,27).
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate has a molecular weight of 446.49 g/mol, XLogP of 1.44, 9 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate is sourced from PubChem (CID 87767692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).