tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate

C30H33ClFN3O5S — CID 67199976

IUPACtert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate
SMILESCCCc1nc2cc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C30H33ClFN3O5S/c1-5-6-28-33-26-19-23(11-16-27(26)34(28)20-29(36)40-30(2,3)4)35(17-18-39-24-12-7-21(31)8-13-24)41(37,38)25-14-9-22(32)10-15-25/h7-16,19H,5-6,17-18,20H2,1-4H3
InChIKeyDAXXOHWFJYIVTE-UHFFFAOYSA-N
MW602.13 g/mol
LogP6.40
Rot. Bonds11

About tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate

tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate (PubChem CID 67199976) has the molecular formula C30H33ClFN3O5S and a molecular weight of 602.13 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate
PubChem CID67199976
Molecular FormulaC30H33ClFN3O5S
Molecular Weight602.13 g/mol
Exact Mass601.18
IUPAC Nametert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate
SMILESCCCc1nc2cc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C30H33ClFN3O5S/c1-5-6-28-33-26-19-23(11-16-27(26)34(28)20-29(36)40-30(2,3)4)35(17-18-39-24-12-7-21(31)8-13-24)41(37,38)25-14-9-22(32)10-15-25/h7-16,19H,5-6,17-18,20H2,1-4H3
InChIKeyDAXXOHWFJYIVTE-UHFFFAOYSA-N
XLogP6.40
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.13
LogP ≤ 56.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate (CID 67199976) is tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate is CCCc1nc2cc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate?
The InChIKey is DAXXOHWFJYIVTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClFN3O5S/c1-5-6-28-33-26-19-23(11-16-27(26)34(28)20-29(36)40-30(2,3)4)35(17-18-39-24-12-7-21(31)8-13-24)41(37,38)25-14-9-22(32)10-15-25/h7-16,19H,5-6,17-18,20H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate?
tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate has a molecular weight of 602.13 g/mol, XLogP of 6.40, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate is sourced from PubChem (CID 67199976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).