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

C19H20N4O4S — CID 22146996

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
SMILESCCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1
InChIInChI=1S/C19H20N4O4S/c1-2-20-13-5-8-15(9-6-13)28(25,26)27-14-7-10-16-17(11-14)22-19(21-16)23-18(24)12-3-4-12/h5-12,20H,2-4H2,1H3,(H2,21,22,23,24)
InChIKeyHUMKESGNAGZKOJ-UHFFFAOYSA-N
MW400.46 g/mol
LogP3.11
Rot. Bonds7

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

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate (PubChem CID 22146996) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
PubChem CID22146996
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
SMILESCCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1
InChIInChI=1S/C19H20N4O4S/c1-2-20-13-5-8-15(9-6-13)28(25,26)27-14-7-10-16-17(11-14)22-19(21-16)23-18(24)12-3-4-12/h5-12,20H,2-4H2,1H3,(H2,21,22,23,24)
InChIKeyHUMKESGNAGZKOJ-UHFFFAOYSA-N
XLogP3.11
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 53.11
H-Bond Donors ≤ 53
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-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate (CID 22146996) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate is CCNc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate?
The InChIKey is HUMKESGNAGZKOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-2-20-13-5-8-15(9-6-13)28(25,26)27-14-7-10-16-17(11-14)22-19(21-16)23-18(24)12-3-4-12/h5-12,20H,2-4H2,1H3,(H2,21,22,23,24).
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate has a molecular weight of 400.46 g/mol, XLogP of 3.11, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate is sourced from PubChem (CID 22146996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).