methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate

C29H26F3N3O7S2 — CID 24947550

IUPACmethyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cn(S(=O)(=O)c4ccccc4)c4cccc(C(F)(F)F)c34)CC2)cc1
InChIInChI=1S/C29H26F3N3O7S2/c1-42-28(37)20-12-10-19(11-13-20)27(36)34-16-14-21(15-17-34)33-43(38,39)25-18-35(44(40,41)22-6-3-2-4-7-22)24-9-5-8-23(26(24)25)29(30,31)32/h2-13,18,21,33H,14-17H2,1H3
InChIKeySWBIRKHNXZBVGW-UHFFFAOYSA-N
MW649.67 g/mol
LogP4.27
Rot. Bonds7

About methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate

methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate (PubChem CID 24947550) has the molecular formula C29H26F3N3O7S2 and a molecular weight of 649.67 g/mol. Its IUPAC name is methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate
PubChem CID24947550
Molecular FormulaC29H26F3N3O7S2
Molecular Weight649.67 g/mol
Exact Mass649.12
IUPAC Namemethyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cn(S(=O)(=O)c4ccccc4)c4cccc(C(F)(F)F)c34)CC2)cc1
InChIInChI=1S/C29H26F3N3O7S2/c1-42-28(37)20-12-10-19(11-13-20)27(36)34-16-14-21(15-17-34)33-43(38,39)25-18-35(44(40,41)22-6-3-2-4-7-22)24-9-5-8-23(26(24)25)29(30,31)32/h2-13,18,21,33H,14-17H2,1H3
InChIKeySWBIRKHNXZBVGW-UHFFFAOYSA-N
XLogP4.27
TPSA131.85 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500649.67
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate with MolForge

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Related Compounds

methyl 2-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidin-1-yl]-2-oxoacetate
CID 24948104
4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carboxylic acid
CID 69188275
N-(4-aminocyclohexyl)-1-(benzenesulfonyl)-4-(trifluoromethyl)indole-3-sulfonamide
CID 24947737
1-(benzenesulfonyl)-N-(oxan-4-ylmethyl)-4-(trifluoromethyl)indole-3-sulfonamide
CID 24947558
4-methoxy-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
CID 50823789
2,5-dimethyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
CID 108567274
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
4-ethyl-N-[1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]benzenesulfonamide
CID 108567273
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
methyl 3-[(1-methylpiperidin-4-yl)sulfamoyl]benzoate
CID 100692122
N-[1-[6-(dimethylamino)pyridine-3-carbonyl]piperidin-4-yl]-4-phenyl-2-(trifluoromethyl)benzenesulfonamide
CID 69166772
N-[1-(4-butylbenzoyl)piperidin-4-yl]benzenesulfonamide
CID 41470537

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate?
The IUPAC name of methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate (CID 24947550) is methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate.
What is the SMILES notation for methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate?
The canonical SMILES for methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate is COC(=O)c1ccc(C(=O)N2CCC(NS(=O)(=O)c3cn(S(=O)(=O)c4ccccc4)c4cccc(C(F)(F)F)c34)CC2)cc1.
What is the InChIKey of methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate?
The InChIKey is SWBIRKHNXZBVGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N3O7S2/c1-42-28(37)20-12-10-19(11-13-20)27(36)34-16-14-21(15-17-34)33-43(38,39)25-18-35(44(40,41)22-6-3-2-4-7-22)24-9-5-8-23(26(24)25)29(30,31)32/h2-13,18,21,33H,14-17H2,1H3.
What are the key properties of methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate?
methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate has a molecular weight of 649.67 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-[[1-(benzenesulfonyl)-4-(trifluoromethyl)indol-3-yl]sulfonylamino]piperidine-1-carbonyl]benzoate is sourced from PubChem (CID 24947550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).