azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride

C56H65ClN6O15S2 — CID 158189694

IUPACazetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride
SMILESCOc1ccc(-c2cccc(Oc3ccc(C(=O)N4CC(O)C4)cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.COc1ccc(-c2cccc(Oc3ccc(C(=O)O)cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.Cl.OC1CNC1
InChIInChI=1S/C28H31N3O7S.C25H26N2O7S.C3H7NO.ClH/c1-28(2,3)29-27(34)30-39(35,36)25-15-20(26(33)31-16-21(32)17-31)10-13-24(25)38-23-7-5-6-19(14-23)18-8-11-22(37-4)12-9-18;1-25(2,3)26-24(30)27-35(31,32)22-15-18(23(28)29)10-13-21(22)34-20-7-5-6-17(14-20)16-8-11-19(33-4)12-9-16;5-3-1-4-2-3;/h5-15,21,32H,16-17H2,1-4H3,(H2,29,30,34);5-15H,1-4H3,(H,28,29)(H2,26,27,30);3-5H,1-2H2;1H
InChIKeyRPCPNNSHTNMCDU-UHFFFAOYSA-N
MW1161.75 g/mol
LogP7.77
Rot. Bonds14

About azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride

azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride (PubChem CID 158189694) has the molecular formula C56H65ClN6O15S2 and a molecular weight of 1161.75 g/mol. Its IUPAC name is azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride.

Molecular Properties

Compound Nameazetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride
PubChem CID158189694
Molecular FormulaC56H65ClN6O15S2
Molecular Weight1161.75 g/mol
Exact Mass1160.36
IUPAC Nameazetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride
SMILESCOc1ccc(-c2cccc(Oc3ccc(C(=O)N4CC(O)C4)cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.COc1ccc(-c2cccc(Oc3ccc(C(=O)O)cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.Cl.OC1CNC1
InChIInChI=1S/C28H31N3O7S.C25H26N2O7S.C3H7NO.ClH/c1-28(2,3)29-27(34)30-39(35,36)25-15-20(26(33)31-16-21(32)17-31)10-13-24(25)38-23-7-5-6-19(14-23)18-8-11-22(37-4)12-9-18;1-25(2,3)26-24(30)27-35(31,32)22-15-18(23(28)29)10-13-21(22)34-20-7-5-6-17(14-20)16-8-11-19(33-4)12-9-16;5-3-1-4-2-3;/h5-15,21,32H,16-17H2,1-4H3,(H2,29,30,34);5-15H,1-4H3,(H,28,29)(H2,26,27,30);3-5H,1-2H2;1H
InChIKeyRPCPNNSHTNMCDU-UHFFFAOYSA-N
XLogP7.77
TPSA297.56 Ų
H-Bond Donors8
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms80
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001161.75
LogP ≤ 57.77
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1015

Analyze azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride with MolForge

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Related Compounds

3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]-N-methylbenzamide
CID 71815220
4-[3-[2-(tert-butylcarbamoylsulfamoyl)-4-nitrophenoxy]phenyl]benzoic acid
CID 71815929
3-(tert-butylcarbamoylsulfamoyl)-4-[3-[4-[[3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]anilino]methoxy]phenyl]phenoxy]-N,N-dimethylbenzamide
CID 123899749
[4-(3-methoxyphenyl)phenyl]-[3-(4-methoxyphenyl)sulfonylazetidin-1-yl]methanone
CID 72718885
(3-hydroxyazetidin-1-yl)-(3-methoxyphenyl)methanone
CID 63107497
[(3R)-3-tert-butylsulfonylpyrrolidin-1-yl]-[4-(3-methoxyphenyl)phenyl]methanone
CID 97427242
N-[1-[4-(3-methoxyphenyl)benzoyl]piperidin-4-yl]benzamide
CID 134801898
1-cyclohexyl-3-[2-[3-(4-methylphenyl)phenoxy]-5-nitrophenyl]sulfonylurea
CID 71815933
N-tert-butyl-2-methoxy-5-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 29262539
(4-benzhydrylpiperazin-1-yl)-[3-(4-methoxyphenyl)phenyl]methanone
CID 19430232
methyl 2-[[1-[4-(3-methoxyphenyl)benzoyl]piperidine-4-carbonyl]amino]acetate
CID 134801658
3-[(5-carboxy-2-methoxyphenyl)sulfonylamino]-4-phenoxybenzoic acid
CID 56507584

Frequently Asked Questions

What is the IUPAC name of azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride?
The IUPAC name of azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride (CID 158189694) is azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride.
What is the SMILES notation for azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride?
The canonical SMILES for azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride is COc1ccc(-c2cccc(Oc3ccc(C(=O)N4CC(O)C4)cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.COc1ccc(-c2cccc(Oc3ccc(C(=O)O)cc3S(=O)(=O)NC(=O)NC(C)(C)C)c2)cc1.Cl.OC1CNC1.
What is the InChIKey of azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride?
The InChIKey is RPCPNNSHTNMCDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N3O7S.C25H26N2O7S.C3H7NO.ClH/c1-28(2,3)29-27(34)30-39(35,36)25-15-20(26(33)31-16-21(32)17-31)10-13-24(25)38-23-7-5-6-19(14-23)18-8-11-22(37-4)12-9-18;1-25(2,3)26-24(30)27-35(31,32)22-15-18(23(28)29)10-13-21(22)34-20-7-5-6-17(14-20)16-8-11-19(33-4)12-9-16;5-3-1-4-2-3;/h5-15,21,32H,16-17H2,1-4H3,(H2,29,30,34);5-15H,1-4H3,(H,28,29)(H2,26,27,30);3-5H,1-2H2;1H.
What are the key properties of azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride?
azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride has a molecular weight of 1161.75 g/mol, XLogP of 7.77, 14 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for azetidin-3-ol;3-(tert-butylcarbamoylsulfamoyl)-4-[3-(4-methoxyphenyl)phenoxy]benzoic acid;1-tert-butyl-3-[5-(3-hydroxyazetidine-1-carbonyl)-2-[3-(4-methoxyphenyl)phenoxy]phenyl]sulfonylurea;hydrochloride is sourced from PubChem (CID 158189694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).