tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate

C31H36FN3O5S — CID 67199831

IUPACtert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate
SMILESCCCc1nc2cc(N(CCCOc3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C31H36FN3O5S/c1-5-10-29-33-27-21-24(15-18-28(27)34(29)22-30(36)40-31(2,3)4)35(19-9-20-39-25-11-7-6-8-12-25)41(37,38)26-16-13-23(32)14-17-26/h6-8,11-18,21H,5,9-10,19-20,22H2,1-4H3
InChIKeyJJQLXSDHEWGPFG-UHFFFAOYSA-N
MW581.71 g/mol
LogP6.13
Rot. Bonds12

About tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate

tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate (PubChem CID 67199831) has the molecular formula C31H36FN3O5S and a molecular weight of 581.71 g/mol. Its IUPAC name is tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate
PubChem CID67199831
Molecular FormulaC31H36FN3O5S
Molecular Weight581.71 g/mol
Exact Mass581.24
IUPAC Nametert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate
SMILESCCCc1nc2cc(N(CCCOc3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C31H36FN3O5S/c1-5-10-29-33-27-21-24(15-18-28(27)34(29)22-30(36)40-31(2,3)4)35(19-9-20-39-25-11-7-6-8-12-25)41(37,38)26-16-13-23(32)14-17-26/h6-8,11-18,21H,5,9-10,19-20,22H2,1-4H3
InChIKeyJJQLXSDHEWGPFG-UHFFFAOYSA-N
XLogP6.13
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.71
LogP ≤ 56.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate (CID 67199831) is tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate is CCCc1nc2cc(N(CCCOc3ccccc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate?
The InChIKey is JJQLXSDHEWGPFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36FN3O5S/c1-5-10-29-33-27-21-24(15-18-28(27)34(29)22-30(36)40-31(2,3)4)35(19-9-20-39-25-11-7-6-8-12-25)41(37,38)26-16-13-23(32)14-17-26/h6-8,11-18,21H,5,9-10,19-20,22H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate?
tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate has a molecular weight of 581.71 g/mol, XLogP of 6.13, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[(4-fluorophenyl)sulfonyl-(3-phenoxypropyl)amino]-2-propylbenzimidazol-1-yl]acetate is sourced from PubChem (CID 67199831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).