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

C25H24FN5O4S — CID 12018876

IUPAC[2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1)Nc1ccccc1F
InChIInChI=1S/C25H24FN5O4S/c26-20-7-3-4-8-21(20)30-25(32)31-24-28-22-14-11-18(15-23(22)29-24)35-36(33,34)19-12-9-17(10-13-19)27-16-5-1-2-6-16/h3-4,7-16,27H,1-2,5-6H2,(H3,28,29,30,31,32)
InChIKeyQHMCPGGKHJARDC-UHFFFAOYSA-N
MW509.56 g/mol
LogP5.47
Rot. Bonds7

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

[2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate (PubChem CID 12018876) has the molecular formula C25H24FN5O4S and a molecular weight of 509.56 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
PubChem CID12018876
Molecular FormulaC25H24FN5O4S
Molecular Weight509.56 g/mol
Exact Mass509.15
IUPAC Name[2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate
SMILESO=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1)Nc1ccccc1F
InChIInChI=1S/C25H24FN5O4S/c26-20-7-3-4-8-21(20)30-25(32)31-24-28-22-14-11-18(15-23(22)29-24)35-36(33,34)19-12-9-17(10-13-19)27-16-5-1-2-6-16/h3-4,7-16,27H,1-2,5-6H2,(H3,28,29,30,31,32)
InChIKeyQHMCPGGKHJARDC-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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The IUPAC name of [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate (CID 12018876) is [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate.
What is the SMILES notation for [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The canonical SMILES for [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate is O=C(Nc1nc2ccc(OS(=O)(=O)c3ccc(NC4CCCC4)cc3)cc2[nH]1)Nc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
The InChIKey is QHMCPGGKHJARDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24FN5O4S/c26-20-7-3-4-8-21(20)30-25(32)31-24-28-22-14-11-18(15-23(22)29-24)35-36(33,34)19-12-9-17(10-13-19)27-16-5-1-2-6-16/h3-4,7-16,27H,1-2,5-6H2,(H3,28,29,30,31,32).
What are the key properties of [2-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate?
[2-[(2-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-[(2-fluorophenyl)carbamoylamino]-3H-benzimidazol-5-yl] 4-(cyclopentylamino)benzenesulfonate is sourced from PubChem (CID 12018876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).