methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate

C35H36ClF3N2O7S — CID 130401926

IUPACmethyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate
SMILESCOC(=O)/C(=C/ON(C)Cc1ccccc1)C(C)C1(O)CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C35H36ClF3N2O7S/c1-20(26(34(43)47-3)19-48-41(2)18-21-7-5-4-6-8-21)35(44)16-23-9-10-24(17-35)32(23)49(45,46)30-13-22(11-12-27(30)36)33(42)40-25-14-28(37)31(39)29(38)15-25/h4-8,11-15,19-20,23-24,32,44H,9-10,16-18H2,1-3H3,(H,40,42)/b26-19+/t20?,23-,24?,32?,35?/m0/s1
InChIKeyDKAWYNNTNAMUHV-BLJJRQMYSA-N
MW721.19 g/mol
LogP6.46
Rot. Bonds11

About methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate

methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate (PubChem CID 130401926) has the molecular formula C35H36ClF3N2O7S and a molecular weight of 721.19 g/mol. Its IUPAC name is methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate.

Molecular Properties

Compound Namemethyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate
PubChem CID130401926
Molecular FormulaC35H36ClF3N2O7S
Molecular Weight721.19 g/mol
Exact Mass720.19
IUPAC Namemethyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate
SMILESCOC(=O)/C(=C/ON(C)Cc1ccccc1)C(C)C1(O)CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl
InChIInChI=1S/C35H36ClF3N2O7S/c1-20(26(34(43)47-3)19-48-41(2)18-21-7-5-4-6-8-21)35(44)16-23-9-10-24(17-35)32(23)49(45,46)30-13-22(11-12-27(30)36)33(42)40-25-14-28(37)31(39)29(38)15-25/h4-8,11-15,19-20,23-24,32,44H,9-10,16-18H2,1-3H3,(H,40,42)/b26-19+/t20?,23-,24?,32?,35?/m0/s1
InChIKeyDKAWYNNTNAMUHV-BLJJRQMYSA-N
XLogP6.46
TPSA122.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.19
LogP ≤ 56.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-3-[[(5R)-3-hydroxy-3-[hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402370
4-chloro-3-[[3-hydroxy-3-[(S)-hydroxy(phenyl)methyl]-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402372
methyl (E)-3-(benzylamino)oxy-2-[[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl]prop-2-enoate
CID 130402313
8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130402223
(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxybicyclo[3.2.1]octane-3-carboxylic acid
CID 130397399
methyl (5'S)-2-benzyl-8'-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonylspiro[1,2-oxazolidine-3,3'-bicyclo[3.2.1]octane]-4-carboxylate
CID 130397435
[2-benzyl-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-3H-1,2-oxazol-4-yl]methyl formate
CID 130397562
[(1S,2R,7R)-7-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-2-hydroxy-2-bicyclo[2.2.1]heptanyl]methyl methanesulfonate
CID 167246579
[8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-methylcarbamate
CID 138479822
[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]methyl N-ethylcarbamate
CID 130402221
4-chloro-3-[[(5R)-3-(cyanomethyl)-3-hydroxy-8-bicyclo[3.2.1]octanyl]sulfonyl]-N-(3,4,5-trifluorophenyl)benzamide
CID 130402335
1-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]-N-methylmethanimine oxide
CID 130397548

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate?
The IUPAC name of methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate (CID 130401926) is methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate.
What is the SMILES notation for methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate?
The canonical SMILES for methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate is COC(=O)/C(=C/ON(C)Cc1ccccc1)C(C)C1(O)CC2CC[C@@H](C1)C2S(=O)(=O)c1cc(C(=O)Nc2cc(F)c(F)c(F)c2)ccc1Cl.
What is the InChIKey of methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate?
The InChIKey is DKAWYNNTNAMUHV-BLJJRQMYSA-N. The full InChI is InChI=1S/C35H36ClF3N2O7S/c1-20(26(34(43)47-3)19-48-41(2)18-21-7-5-4-6-8-21)35(44)16-23-9-10-24(17-35)32(23)49(45,46)30-13-22(11-12-27(30)36)33(42)40-25-14-28(37)31(39)29(38)15-25/h4-8,11-15,19-20,23-24,32,44H,9-10,16-18H2,1-3H3,(H,40,42)/b26-19+/t20?,23-,24?,32?,35?/m0/s1.
What are the key properties of methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate?
methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate has a molecular weight of 721.19 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-2-[[benzyl(methyl)amino]oxymethylidene]-3-[(5S)-8-[2-chloro-5-[(3,4,5-trifluorophenyl)carbamoyl]phenyl]sulfonyl-3-hydroxy-3-bicyclo[3.2.1]octanyl]butanoate is sourced from PubChem (CID 130401926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).