[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate

C21H24N4O5S — CID 87767605

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate
SMILESCCN(CCO)c1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1
InChIInChI=1S/C21H24N4O5S/c1-2-25(11-12-26)15-5-8-17(9-6-15)31(28,29)30-16-7-10-18-19(13-16)23-21(22-18)24-20(27)14-3-4-14/h5-10,13-14,26H,2-4,11-12H2,1H3,(H2,22,23,24,27)
InChIKeyLTYYWVKVQOGCKI-UHFFFAOYSA-N
MW444.51 g/mol
LogP2.50
Rot. Bonds9

About [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate (PubChem CID 87767605) has the molecular formula C21H24N4O5S and a molecular weight of 444.51 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate
PubChem CID87767605
Molecular FormulaC21H24N4O5S
Molecular Weight444.51 g/mol
Exact Mass444.15
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate
SMILESCCN(CCO)c1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1
InChIInChI=1S/C21H24N4O5S/c1-2-25(11-12-26)15-5-8-17(9-6-15)31(28,29)30-16-7-10-18-19(13-16)23-21(22-18)24-20(27)14-3-4-14/h5-10,13-14,26H,2-4,11-12H2,1H3,(H2,22,23,24,27)
InChIKeyLTYYWVKVQOGCKI-UHFFFAOYSA-N
XLogP2.50
TPSA124.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 52.50
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-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate
CID 87767224
[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-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate
CID 87767314
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate
CID 87767692
[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
[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 87767918
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
CID 22146914
[6-[4-[2-(diethylamino)ethylamino]phenyl]sulfonyloxy-1H-benzimidazol-2-yl]carbamic acid
CID 141064838
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate
CID 22146896
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(7H-purin-6-ylamino)benzenesulfonate
CID 87767741

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate (CID 87767605) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate is CCN(CCO)c1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate?
The InChIKey is LTYYWVKVQOGCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5S/c1-2-25(11-12-26)15-5-8-17(9-6-15)31(28,29)30-16-7-10-18-19(13-16)23-21(22-18)24-20(27)14-3-4-14/h5-10,13-14,26H,2-4,11-12H2,1H3,(H2,22,23,24,27).
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate has a molecular weight of 444.51 g/mol, XLogP of 2.50, 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-[ethyl(2-hydroxyethyl)amino]benzenesulfonate is sourced from PubChem (CID 87767605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).