tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate

C30H35ClFN3O5S — CID 68805603

IUPACtert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate
SMILESCCCC1(CC(=O)OC(C)(C)C)Nc2ccc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)cc2N1
InChIInChI=1S/C30H35ClFN3O5S/c1-5-16-30(20-28(36)40-29(2,3)4)33-26-15-10-23(19-27(26)34-30)35(17-18-39-24-11-6-21(31)7-12-24)41(37,38)25-13-8-22(32)9-14-25/h6-15,19,33-34H,5,16-18,20H2,1-4H3
InChIKeyNIOJLKBZKIPYQO-UHFFFAOYSA-N
MW604.14 g/mol
LogP6.82
Rot. Bonds11

About tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate

tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate (PubChem CID 68805603) has the molecular formula C30H35ClFN3O5S and a molecular weight of 604.14 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate
PubChem CID68805603
Molecular FormulaC30H35ClFN3O5S
Molecular Weight604.14 g/mol
Exact Mass603.20
IUPAC Nametert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate
SMILESCCCC1(CC(=O)OC(C)(C)C)Nc2ccc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)cc2N1
InChIInChI=1S/C30H35ClFN3O5S/c1-5-16-30(20-28(36)40-29(2,3)4)33-26-15-10-23(19-27(26)34-30)35(17-18-39-24-11-6-21(31)7-12-24)41(37,38)25-13-8-22(32)9-14-25/h6-15,19,33-34H,5,16-18,20H2,1-4H3
InChIKeyNIOJLKBZKIPYQO-UHFFFAOYSA-N
XLogP6.82
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.14
LogP ≤ 56.82
H-Bond Donors ≤ 52
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-propyl-1,3-dihydrobenzimidazol-2-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate (CID 68805603) is tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate is CCCC1(CC(=O)OC(C)(C)C)Nc2ccc(N(CCOc3ccc(Cl)cc3)S(=O)(=O)c3ccc(F)cc3)cc2N1.
What is the InChIKey of tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate?
The InChIKey is NIOJLKBZKIPYQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35ClFN3O5S/c1-5-16-30(20-28(36)40-29(2,3)4)33-26-15-10-23(19-27(26)34-30)35(17-18-39-24-11-6-21(31)7-12-24)41(37,38)25-13-8-22(32)9-14-25/h6-15,19,33-34H,5,16-18,20H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate?
tert-butyl 2-[5-[2-(4-chlorophenoxy)ethyl-(4-fluorophenyl)sulfonylamino]-2-propyl-1,3-dihydrobenzimidazol-2-yl]acetate has a molecular weight of 604.14 g/mol, XLogP of 6.82, 11 rotatable bonds, 2 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-propyl-1,3-dihydrobenzimidazol-2-yl]acetate is sourced from PubChem (CID 68805603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).