tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate

C31H34FN3O6S — CID 67200852

IUPACtert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate
SMILESCCCc1nc2cc(N(CC3COc4ccccc4O3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C31H34FN3O6S/c1-5-8-29-33-25-17-22(13-16-26(25)34(29)19-30(36)41-31(2,3)4)35(42(37,38)24-14-11-21(32)12-15-24)18-23-20-39-27-9-6-7-10-28(27)40-23/h6-7,9-17,23H,5,8,18-20H2,1-4H3
InChIKeyCEGUKVWKBKDQMJ-UHFFFAOYSA-N
MW595.69 g/mol
LogP5.50
Rot. Bonds9

About tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate

tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate (PubChem CID 67200852) has the molecular formula C31H34FN3O6S and a molecular weight of 595.69 g/mol. Its IUPAC name is tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate
PubChem CID67200852
Molecular FormulaC31H34FN3O6S
Molecular Weight595.69 g/mol
Exact Mass595.22
IUPAC Nametert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate
SMILESCCCc1nc2cc(N(CC3COc4ccccc4O3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C
InChIInChI=1S/C31H34FN3O6S/c1-5-8-29-33-25-17-22(13-16-26(25)34(29)19-30(36)41-31(2,3)4)35(42(37,38)24-14-11-21(32)12-15-24)18-23-20-39-27-9-6-7-10-28(27)40-23/h6-7,9-17,23H,5,8,18-20H2,1-4H3
InChIKeyCEGUKVWKBKDQMJ-UHFFFAOYSA-N
XLogP5.50
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.69
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate 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 tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate (CID 67200852) is tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate is CCCc1nc2cc(N(CC3COc4ccccc4O3)S(=O)(=O)c3ccc(F)cc3)ccc2n1CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate?
The InChIKey is CEGUKVWKBKDQMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34FN3O6S/c1-5-8-29-33-25-17-22(13-16-26(25)34(29)19-30(36)41-31(2,3)4)35(42(37,38)24-14-11-21(32)12-15-24)18-23-20-39-27-9-6-7-10-28(27)40-23/h6-7,9-17,23H,5,8,18-20H2,1-4H3.
What are the key properties of tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate?
tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate has a molecular weight of 595.69 g/mol, XLogP of 5.50, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2,3-dihydro-1,4-benzodioxin-3-ylmethyl-(4-fluorophenyl)sulfonylamino]-2-propylbenzimidazol-1-yl]acetate is sourced from PubChem (CID 67200852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).