tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate

C24H28ClF3N4O7S — CID 170764873

IUPACtert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(NS(=O)(=O)c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClF3N4O7S/c1-23(2,3)39-22(33)31-12-10-30(11-13-31)15-19(16-4-6-17(25)7-5-16)29-40(36,37)18-8-9-21(38-24(26,27)28)20(14-18)32(34)35/h4-9,14,19,29H,10-13,15H2,1-3H3
InChIKeyVPRVWEKSDVGDSE-UHFFFAOYSA-N
MW609.02 g/mol
LogP4.72
Rot. Bonds8

About tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate

tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate (PubChem CID 170764873) has the molecular formula C24H28ClF3N4O7S and a molecular weight of 609.02 g/mol. Its IUPAC name is tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
PubChem CID170764873
Molecular FormulaC24H28ClF3N4O7S
Molecular Weight609.02 g/mol
Exact Mass608.13
IUPAC Nametert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(CC(NS(=O)(=O)c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)c2ccc(Cl)cc2)CC1
InChIInChI=1S/C24H28ClF3N4O7S/c1-23(2,3)39-22(33)31-12-10-30(11-13-31)15-19(16-4-6-17(25)7-5-16)29-40(36,37)18-8-9-21(38-24(26,27)28)20(14-18)32(34)35/h4-9,14,19,29H,10-13,15H2,1-3H3
InChIKeyVPRVWEKSDVGDSE-UHFFFAOYSA-N
XLogP4.72
TPSA131.32 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500609.02
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-(2,4-difluorophenyl)-2-[[4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate
CID 170764863
N-[(1S)-2-(dimethylamino)-1-[3-(trifluoromethyl)phenyl]ethyl]-3-nitro-4-(trifluoromethoxy)benzenesulfonamide
CID 164862517
N-[1-(4-chlorophenyl)-2-(4-methylpiperazin-1-yl)ethyl]-4-[4-(trifluoromethyl)phenoxy]benzenesulfonamide
CID 164862395
tert-butyl 4-(4-chlorophenyl)sulfonylpiperazine-1-carboxylate
CID 2796253
3-nitro-4-(trifluoromethoxy)benzenesulfonyl chloride
CID 88545036
tert-butyl 4-[1-(4-chlorophenyl)-2-(trifluoromethylsulfonylamino)ethyl]piperidine-1-carboxylate
CID 71219472
tert-butyl 4-[(3-bromo-4-nitrophenyl)methyl]piperazine-1-carboxylate
CID 156865897
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
tert-butyl 4-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]piperazine-1-carboxylate
CID 178151027
4-methoxy-3-nitro-N-[2-(2-oxopyrrolidin-1-yl)-1-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 55703435

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate (CID 170764873) is tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(CC(NS(=O)(=O)c2ccc(OC(F)(F)F)c([N+](=O)[O-])c2)c2ccc(Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
The InChIKey is VPRVWEKSDVGDSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28ClF3N4O7S/c1-23(2,3)39-22(33)31-12-10-30(11-13-31)15-19(16-4-6-17(25)7-5-16)29-40(36,37)18-8-9-21(38-24(26,27)28)20(14-18)32(34)35/h4-9,14,19,29H,10-13,15H2,1-3H3.
What are the key properties of tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate?
tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate has a molecular weight of 609.02 g/mol, XLogP of 4.72, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[2-(4-chlorophenyl)-2-[[3-nitro-4-(trifluoromethoxy)phenyl]sulfonylamino]ethyl]piperazine-1-carboxylate is sourced from PubChem (CID 170764873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).