[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate

C23H27N5O4S — CID 22146914

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCN4CCCC4)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C23H27N5O4S/c29-22(16-3-4-16)27-23-25-20-10-7-18(15-21(20)26-23)32-33(30,31)19-8-5-17(6-9-19)24-11-14-28-12-1-2-13-28/h5-10,15-16,24H,1-4,11-14H2,(H2,25,26,27,29)
InChIKeyQZUULHZMVYXUAW-UHFFFAOYSA-N
MW469.57 g/mol
LogP3.19
Rot. Bonds9

About [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate (PubChem CID 22146914) has the molecular formula C23H27N5O4S and a molecular weight of 469.57 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
PubChem CID22146914
Molecular FormulaC23H27N5O4S
Molecular Weight469.57 g/mol
Exact Mass469.18
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCN4CCCC4)cc3)cc2[nH]1)C1CC1
InChIInChI=1S/C23H27N5O4S/c29-22(16-3-4-16)27-23-25-20-10-7-18(15-21(20)26-23)32-33(30,31)19-8-5-17(6-9-19)24-11-14-28-12-1-2-13-28/h5-10,15-16,24H,1-4,11-14H2,(H2,25,26,27,29)
InChIKeyQZUULHZMVYXUAW-UHFFFAOYSA-N
XLogP3.19
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.57
LogP ≤ 53.19
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-(2-piperidin-1-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
CID 87767268
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate
CID 22146847
[2-(2-morpholin-4-ylethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(2-piperidin-1-ylethylamino)benzenesulfonate
CID 22146880
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate
CID 87767692
[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 87767918
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate
CID 87767314
[2-[3-(2-oxopyrrolidin-1-yl)propylcarbamoylamino]-3H-benzimidazol-5-yl] 4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonate
CID 87767910
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate
CID 22147081
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate
CID 87767680
[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
CID 141064838
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate
CID 87767605

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate (CID 22146914) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate is O=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NCCN4CCCC4)cc3)cc2[nH]1)C1CC1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate?
The InChIKey is QZUULHZMVYXUAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N5O4S/c29-22(16-3-4-16)27-23-25-20-10-7-18(15-21(20)26-23)32-33(30,31)19-8-5-17(6-9-19)24-11-14-28-12-1-2-13-28/h5-10,15-16,24H,1-4,11-14H2,(H2,25,26,27,29).
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate has a molecular weight of 469.57 g/mol, XLogP of 3.19, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate is sourced from PubChem (CID 22146914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).