[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate

C23H26N4O5S — CID 87767680

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate
SMILESC[C@@H]1CN(c2ccc(S(=O)(=O)Oc3ccc4nc(NC(=O)C5CC5)[nH]c4c3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H26N4O5S/c1-14-12-27(13-15(2)31-14)17-5-8-19(9-6-17)33(29,30)32-18-7-10-20-21(11-18)25-23(24-20)26-22(28)16-3-4-16/h5-11,14-16H,3-4,12-13H2,1-2H3,(H2,24,25,26,28)/t14-,15+
InChIKeyFJYDVJAWVPGZBN-GASCZTMLSA-N
MW470.55 g/mol
LogP3.29
Rot. Bonds6

About [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate (PubChem CID 87767680) has the molecular formula C23H26N4O5S and a molecular weight of 470.55 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate
PubChem CID87767680
Molecular FormulaC23H26N4O5S
Molecular Weight470.55 g/mol
Exact Mass470.16
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate
SMILESC[C@@H]1CN(c2ccc(S(=O)(=O)Oc3ccc4nc(NC(=O)C5CC5)[nH]c4c3)cc2)C[C@H](C)O1
InChIInChI=1S/C23H26N4O5S/c1-14-12-27(13-15(2)31-14)17-5-8-19(9-6-17)33(29,30)32-18-7-10-20-21(11-18)25-23(24-20)26-22(28)16-3-4-16/h5-11,14-16H,3-4,12-13H2,1-2H3,(H2,24,25,26,28)/t14-,15+
InChIKeyFJYDVJAWVPGZBN-GASCZTMLSA-N
XLogP3.29
TPSA113.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.55
LogP ≤ 53.29
H-Bond Donors ≤ 52
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-(4-carbamoylpiperidin-1-yl)benzenesulfonate
CID 22147081
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996
[2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 23570423
[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 87767918
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate
CID 87767605
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[1-(dimethylamino)propan-2-ylamino]benzenesulfonate
CID 87767314
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2-pyrrolidin-1-ylethylamino)benzenesulfonate
CID 22146914
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[3-(dimethylamino)propylamino]benzenesulfonate
CID 22146847
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate
CID 87767692
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate
CID 87767224
[2-(2-methoxyethylcarbamoylamino)-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 22147000
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate
CID 22146896

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate (CID 87767680) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate is C[C@@H]1CN(c2ccc(S(=O)(=O)Oc3ccc4nc(NC(=O)C5CC5)[nH]c4c3)cc2)C[C@H](C)O1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate?
The InChIKey is FJYDVJAWVPGZBN-GASCZTMLSA-N. The full InChI is InChI=1S/C23H26N4O5S/c1-14-12-27(13-15(2)31-14)17-5-8-19(9-6-17)33(29,30)32-18-7-10-20-21(11-18)25-23(24-20)26-22(28)16-3-4-16/h5-11,14-16H,3-4,12-13H2,1-2H3,(H2,24,25,26,28)/t14-,15+.
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate has a molecular weight of 470.55 g/mol, XLogP of 3.29, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate is sourced from PubChem (CID 87767680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).