[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate

C21H19N7O5S — CID 22146896

IUPAC[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate
SMILESNC(=O)c1[nH]cnc1Nc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1
InChIInChI=1S/C21H19N7O5S/c22-18(29)17-19(24-10-23-17)25-12-3-6-14(7-4-12)34(31,32)33-13-5-8-15-16(9-13)27-21(26-15)28-20(30)11-1-2-11/h3-11,25H,1-2H2,(H2,22,29)(H,23,24)(H2,26,27,28,30)
InChIKeyOYCOQKKEZBKOHG-UHFFFAOYSA-N
MW481.49 g/mol
LogP2.24
Rot. Bonds8

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

[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate (PubChem CID 22146896) has the molecular formula C21H19N7O5S and a molecular weight of 481.49 g/mol. Its IUPAC name is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate.

Molecular Properties

Compound Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate
PubChem CID22146896
Molecular FormulaC21H19N7O5S
Molecular Weight481.49 g/mol
Exact Mass481.12
IUPAC Name[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate
SMILESNC(=O)c1[nH]cnc1Nc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1
InChIInChI=1S/C21H19N7O5S/c22-18(29)17-19(24-10-23-17)25-12-3-6-14(7-4-12)34(31,32)33-13-5-8-15-16(9-13)27-21(26-15)28-20(30)11-1-2-11/h3-11,25H,1-2H2,(H2,22,29)(H,23,24)(H2,26,27,28,30)
InChIKeyOYCOQKKEZBKOHG-UHFFFAOYSA-N
XLogP2.24
TPSA184.95 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.49
LogP ≤ 52.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(7H-purin-6-ylamino)benzenesulfonate
CID 87767741
[2-(cyclohexanecarbonylamino)-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
CID 87767918
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(ethylamino)benzenesulfonate
CID 22146996
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(4-carbamoylpiperidin-1-yl)benzenesulfonate
CID 22147081
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-(2,3-dihydroxypropylamino)benzenesulfonate
CID 87767692
[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-[(2R,6S)-2,6-dimethylmorpholin-4-yl]benzenesulfonate
CID 87767680
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[N-(2-hydroxyethyl)anilino]benzenesulfonate
CID 87767224
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[ethyl(2-hydroxyethyl)amino]benzenesulfonate
CID 87767605
[2-[(4-hydroxypiperidine-1-carbonyl)amino]-3H-benzimidazol-5-yl] 4-(4-hydroxypiperidin-1-yl)benzenesulfonate
CID 23570423

Frequently Asked Questions

What is the IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate?
The IUPAC name of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate (CID 22146896) is [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate.
What is the SMILES notation for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate?
The canonical SMILES for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate is NC(=O)c1[nH]cnc1Nc1ccc(S(=O)(=O)Oc2ccc3nc(NC(=O)C4CC4)[nH]c3c2)cc1.
What is the InChIKey of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate?
The InChIKey is OYCOQKKEZBKOHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N7O5S/c22-18(29)17-19(24-10-23-17)25-12-3-6-14(7-4-12)34(31,32)33-13-5-8-15-16(9-13)27-21(26-15)28-20(30)11-1-2-11/h3-11,25H,1-2H2,(H2,22,29)(H,23,24)(H2,26,27,28,30).
What are the key properties of [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate?
[2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate has a molecular weight of 481.49 g/mol, XLogP of 2.24, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(cyclopropanecarbonylamino)-3H-benzimidazol-5-yl] 4-[(5-carbamoyl-1H-imidazol-4-yl)amino]benzenesulfonate is sourced from PubChem (CID 22146896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).