[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate

C22H27N5O4S — CID 87767314

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate
SMILESCC(CN(C)C)Nc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1
InChIInChI=1S/C22H27N5O4S/c1-14(13-27(2)3)23-16-6-9-18(10-7-16)32(29,30)31-17-8-11-19-20(12-17)25-22(24-19)26-21(28)15-4-5-15/h6-12,14-15,23H,4-5,13H2,1-3H3,(H2,24,25,26,28)
InChIKeyFFQYILYIFSJMTP-UHFFFAOYSA-N
MW457.56 g/mol
LogP3.04
Rot. Bonds9

About [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate (PubChem CID 87767314) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate
PubChem CID87767314
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate
SMILESCC(CN(C)C)Nc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1
InChIInChI=1S/C22H27N5O4S/c1-14(13-27(2)3)23-16-6-9-18(10-7-16)32(29,30)31-17-8-11-19-20(12-17)25-22(24-19)26-21(28)15-4-5-15/h6-12,14-15,23H,4-5,13H2,1-3H3,(H2,24,25,26,28)
InChIKeyFFQYILYIFSJMTP-UHFFFAOYSA-N
XLogP3.04
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 53.04
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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Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate (CID 87767314) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate is CC(CN(C)C)Nc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate?
The InChIKey is FFQYILYIFSJMTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-14(13-27(2)3)23-16-6-9-18(10-7-16)32(29,30)31-17-8-11-19-20(12-17)25-22(24-19)26-21(28)15-4-5-15/h6-12,14-15,23H,4-5,13H2,1-3H3,(H2,24,25,26,28).
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate has a molecular weight of 457.56 g/mol, XLogP of 3.04, 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-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate is sourced from PubChem (CID 87767314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).