[2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate

C30H29N5O4S — CID 87767242

IUPAC[2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate
SMILESCC(NC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC(C)c4ccccc4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C30H29N5O4S/c1-20(22-9-5-3-6-10-22)31-24-13-16-26(17-14-24)40(37,38)39-25-15-18-27-28(19-25)34-29(33-27)35-30(36)32-21(2)23-11-7-4-8-12-23/h3-21,31H,1-2H3,(H3,32,33,34,35,36)
InChIKeyOWGMDSDSMLYICF-UHFFFAOYSA-N
MW555.66 g/mol
LogP6.39
Rot. Bonds9

About [2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate

[2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate (PubChem CID 87767242) has the molecular formula C30H29N5O4S and a molecular weight of 555.66 g/mol. Its IUPAC name is [2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate
PubChem CID87767242
Molecular FormulaC30H29N5O4S
Molecular Weight555.66 g/mol
Exact Mass555.19
IUPAC Name[2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate
SMILESCC(NC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC(C)c4ccccc4)cc3)cc2[nH]1)c1ccccc1
InChIInChI=1S/C30H29N5O4S/c1-20(22-9-5-3-6-10-22)31-24-13-16-26(17-14-24)40(37,38)39-25-15-18-27-28(19-25)34-29(33-27)35-30(36)32-21(2)23-11-7-4-8-12-23/h3-21,31H,1-2H3,(H3,32,33,34,35,36)
InChIKeyOWGMDSDSMLYICF-UHFFFAOYSA-N
XLogP6.39
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.66
LogP ≤ 56.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate?
The IUPAC name of [2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate (CID 87767242) is [2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate.
What is the SMILES notation for [2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate?
The canonical SMILES for [2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate is CC(NC(=O)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC(C)c4ccccc4)cc3)cc2[nH]1)c1ccccc1.
What is the InChIKey of [2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate?
The InChIKey is OWGMDSDSMLYICF-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O4S/c1-20(22-9-5-3-6-10-22)31-24-13-16-26(17-14-24)40(37,38)39-25-15-18-27-28(19-25)34-29(33-27)35-30(36)32-21(2)23-11-7-4-8-12-23/h3-21,31H,1-2H3,(H3,32,33,34,35,36).
What are the key properties of [2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate?
[2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate has a molecular weight of 555.66 g/mol, XLogP of 6.39, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1-phenylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(1-phenylethylamino)benzenesulfonate is sourced from PubChem (CID 87767242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).