[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate

C25H24FN5O4S — CID 12018880

IUPAC[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
SMILESO=C(Nc1cccc(F)c1)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1
InChIInChI=1S/C25H24FN5O4S/c26-16-4-3-7-19(14-16)28-25(32)31-24-29-22-13-10-20(15-23(22)30-24)35-36(33,34)21-11-8-18(9-12-21)27-17-5-1-2-6-17/h3-4,7-15,17,27H,1-2,5-6H2,(H3,28,29,30,31,32)
InChIKeyZVZXYUYLTRKRAB-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.47
Rot. Bonds7

About [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate

[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate (PubChem CID 12018880) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
PubChem CID12018880
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC Name[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
SMILESO=C(Nc1cccc(F)c1)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1
InChIInChI=1S/C25H24FN5O4S/c26-16-4-3-7-19(14-16)28-25(32)31-24-29-22-13-10-20(15-23(22)30-24)35-36(33,34)21-11-8-18(9-12-21)27-17-5-1-2-6-17/h3-4,7-15,17,27H,1-2,5-6H2,(H3,28,29,30,31,32)
InChIKeyZVZXYUYLTRKRAB-UHFFFAOYSA-N
XLogP5.47
TPSA125.21 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.56
LogP ≤ 55.47
H-Bond Donors ≤ 54
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-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The IUPAC name of [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate (CID 12018880) is [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate.
What is the SMILES notation for [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The canonical SMILES for [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate is O=C(Nc1cccc(F)c1)Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1.
What is the InChIKey of [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The InChIKey is ZVZXYUYLTRKRAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c26-16-4-3-7-19(14-16)28-25(32)31-24-29-22-13-10-20(15-23(22)30-24)35-36(33,34)21-11-8-18(9-12-21)27-17-5-1-2-6-17/h3-4,7-15,17,27H,1-2,5-6H2,(H3,28,29,30,31,32).
What are the key properties of [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
[2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate has a molecular weight of 509.56 g/mol, XLogP of 5.47, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate is sourced from PubChem (CID 12018880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).