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

C23H25N5O5S — CID 22147081

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate
SMILESNC(=O)C1CCN(c2ccc(S(=O)(=O)Oc3ccc4nc(NC(=O)C5CC5)[nH]c4c3)cc2)CC1
InChIInChI=1S/C23H25N5O5S/c24-21(29)14-9-11-28(12-10-14)16-3-6-18(7-4-16)34(31,32)33-17-5-8-19-20(13-17)26-23(25-19)27-22(30)15-1-2-15/h3-8,13-15H,1-2,9-12H2,(H2,24,29)(H2,25,26,27,30)
InChIKeyNLUJSSCPUCKCMT-UHFFFAOYSA-N
MW483.55 g/mol
LogP2.38
Rot. Bonds7

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

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate (PubChem CID 22147081) has the molecular formula C23H25N5O5S and a molecular weight of 483.55 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate
PubChem CID22147081
Molecular FormulaC23H25N5O5S
Molecular Weight483.55 g/mol
Exact Mass483.16
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate
SMILESNC(=O)C1CCN(c2ccc(S(=O)(=O)Oc3ccc4nc(NC(=O)C5CC5)[nH]c4c3)cc2)CC1
InChIInChI=1S/C23H25N5O5S/c24-21(29)14-9-11-28(12-10-14)16-3-6-18(7-4-16)34(31,32)33-17-5-8-19-20(13-17)26-23(25-19)27-22(30)15-1-2-15/h3-8,13-15H,1-2,9-12H2,(H2,24,29)(H2,25,26,27,30)
InChIKeyNLUJSSCPUCKCMT-UHFFFAOYSA-N
XLogP2.38
TPSA147.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.38
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-(4-carbamoylpiperidin-1-yl)benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate (CID 22147081) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate is NC(=O)C1CCN(c2ccc(S(=O)(=O)Oc3ccc4nc(NC(=O)C5CC5)[nH]c4c3)cc2)CC1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate?
The InChIKey is NLUJSSCPUCKCMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O5S/c24-21(29)14-9-11-28(12-10-14)16-3-6-18(7-4-16)34(31,32)33-17-5-8-19-20(13-17)26-23(25-19)27-22(30)15-1-2-15/h3-8,13-15H,1-2,9-12H2,(H2,24,29)(H2,25,26,27,30).
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate has a molecular weight of 483.55 g/mol, XLogP of 2.38, 7 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-(4-carbamoylpiperidin-1-yl)benzenesulfonate is sourced from PubChem (CID 22147081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).