tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate

C20H26N8O4S — CID 169345004

IUPACtert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccccc2NC=C(C#N)c2nn[nH]n2)CC1
InChIInChI=1S/C20H26N8O4S/c1-20(2,3)32-19(29)28-10-8-15(9-11-28)25-33(30,31)17-7-5-4-6-16(17)22-13-14(12-21)18-23-26-27-24-18/h4-7,13,15,22,25H,8-11H2,1-3H3,(H,23,24,26,27)
InChIKeyXGMQKJPNMYVMIT-UHFFFAOYSA-N
MW474.55 g/mol
LogP1.85
Rot. Bonds6

About tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate

tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate (PubChem CID 169345004) has the molecular formula C20H26N8O4S and a molecular weight of 474.55 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate
PubChem CID169345004
Molecular FormulaC20H26N8O4S
Molecular Weight474.55 g/mol
Exact Mass474.18
IUPAC Nametert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccccc2NC=C(C#N)c2nn[nH]n2)CC1
InChIInChI=1S/C20H26N8O4S/c1-20(2,3)32-19(29)28-10-8-15(9-11-28)25-33(30,31)17-7-5-4-6-16(17)22-13-14(12-21)18-23-26-27-24-18/h4-7,13,15,22,25H,8-11H2,1-3H3,(H,23,24,26,27)
InChIKeyXGMQKJPNMYVMIT-UHFFFAOYSA-N
XLogP1.85
TPSA165.99 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.55
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Analyze tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-6-fluoroanilino]piperidine-1-carboxylate
CID 169343055
tert-butyl 4-[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluoroanilino]piperidine-1-carboxylate
CID 169345697
tert-butyl 4-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-2,3-dihydroindole-1-carboxylate
CID 169346749
dimethyl (E)-2-[2-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamoyl]anilino]but-2-enedioate
CID 168568765
tert-butyl 4-[[2-(trifluoromethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 55987776
tert-butyl 4-[(2,3-dichlorophenyl)sulfonylamino]piperidine-1-carboxylate
CID 24953157
2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-N-cyclooctylbenzamide
CID 169343082
3-[2-[(1-methylpiperidin-4-yl)methoxy]anilino]-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169345691
3-(2-tert-butylsulfanylanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169343306
tert-butyl 4-[(2-cyanophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 71629903
3-(2-ethoxyanilino)-2-(2H-tetrazol-5-yl)prop-2-enenitrile
CID 169342450
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate (CID 169345004) is tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(NS(=O)(=O)c2ccccc2NC=C(C#N)c2nn[nH]n2)CC1.
What is the InChIKey of tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate?
The InChIKey is XGMQKJPNMYVMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N8O4S/c1-20(2,3)32-19(29)28-10-8-15(9-11-28)25-33(30,31)17-7-5-4-6-16(17)22-13-14(12-21)18-23-26-27-24-18/h4-7,13,15,22,25H,8-11H2,1-3H3,(H,23,24,26,27).
What are the key properties of tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate?
tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate has a molecular weight of 474.55 g/mol, XLogP of 1.85, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[[2-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]phenyl]sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 169345004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).