2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid

C27H28FN3O5S — CID 11569987

IUPAC2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid
SMILESCCCc1nc2cc(N(CCCOc3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O
InChIInChI=1S/C27H28FN3O5S/c1-2-7-26-29-24-18-21(12-15-25(24)30(26)19-27(32)33)31(16-6-17-36-22-8-4-3-5-9-22)37(34,35)23-13-10-20(28)11-14-23/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,32,33)
InChIKeyZYQRYILFXQYIFP-UHFFFAOYSA-N
MW525.60 g/mol
LogP4.88
Rot. Bonds12

About 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid

2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid (PubChem CID 11569987) has the molecular formula C27H28FN3O5S and a molecular weight of 525.60 g/mol. Its IUPAC name is 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid
PubChem CID11569987
Molecular FormulaC27H28FN3O5S
Molecular Weight525.60 g/mol
Exact Mass525.17
IUPAC Name2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid
SMILESCCCc1nc2cc(N(CCCOc3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O
InChIInChI=1S/C27H28FN3O5S/c1-2-7-26-29-24-18-21(12-15-25(24)30(26)19-27(32)33)31(16-6-17-36-22-8-4-3-5-9-22)37(34,35)23-13-10-20(28)11-14-23/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,32,33)
InChIKeyZYQRYILFXQYIFP-UHFFFAOYSA-N
XLogP4.88
TPSA101.73 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.60
LogP ≤ 54.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid?
The IUPAC name of 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid (CID 11569987) is 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid.
What is the SMILES notation for 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid?
The canonical SMILES for 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid is CCCc1nc2cc(N(CCCOc3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)O.
What is the InChIKey of 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid?
The InChIKey is ZYQRYILFXQYIFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN3O5S/c1-2-7-26-29-24-18-21(12-15-25(24)30(26)19-27(32)33)31(16-6-17-36-22-8-4-3-5-9-22)37(34,35)23-13-10-20(28)11-14-23/h3-5,8-15,18H,2,6-7,16-17,19H2,1H3,(H,32,33).
What are the key properties of 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid?
2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid has a molecular weight of 525.60 g/mol, XLogP of 4.88, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetic acid is sourced from PubChem (CID 11569987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).