propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate

C23H36N6O4S — CID 89244106

IUPACpropan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate
SMILESC=C(/N=N/N(N)[C@H]1CCN(c2ccc(S(C)(=O)=O)cc2C)C1)C1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C23H36N6O4S/c1-16(2)33-23(30)27-11-8-19(9-12-27)18(4)25-26-29(24)20-10-13-28(15-20)22-7-6-21(14-17(22)3)34(5,31)32/h6-7,14,16,19-20H,4,8-13,15,24H2,1-3,5H3/b26-25+/t20-/m0/s1
InChIKeyGIEPSEINPRZODM-QTJUSOIVSA-N
MW492.65 g/mol
LogP3.29
Rot. Bonds7

About propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate

propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate (PubChem CID 89244106) has the molecular formula C23H36N6O4S and a molecular weight of 492.65 g/mol. Its IUPAC name is propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate
PubChem CID89244106
Molecular FormulaC23H36N6O4S
Molecular Weight492.65 g/mol
Exact Mass492.25
IUPAC Namepropan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate
SMILESC=C(/N=N/N(N)[C@H]1CCN(c2ccc(S(C)(=O)=O)cc2C)C1)C1CCN(C(=O)OC(C)C)CC1
InChIInChI=1S/C23H36N6O4S/c1-16(2)33-23(30)27-11-8-19(9-12-27)18(4)25-26-29(24)20-10-13-28(15-20)22-7-6-21(14-17(22)3)34(5,31)32/h6-7,14,16,19-20H,4,8-13,15,24H2,1-3,5H3/b26-25+/t20-/m0/s1
InChIKeyGIEPSEINPRZODM-QTJUSOIVSA-N
XLogP3.29
TPSA120.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate?
The IUPAC name of propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate (CID 89244106) is propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate.
What is the SMILES notation for propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate?
The canonical SMILES for propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate is C=C(/N=N/N(N)[C@H]1CCN(c2ccc(S(C)(=O)=O)cc2C)C1)C1CCN(C(=O)OC(C)C)CC1.
What is the InChIKey of propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate?
The InChIKey is GIEPSEINPRZODM-QTJUSOIVSA-N. The full InChI is InChI=1S/C23H36N6O4S/c1-16(2)33-23(30)27-11-8-19(9-12-27)18(4)25-26-29(24)20-10-13-28(15-20)22-7-6-21(14-17(22)3)34(5,31)32/h6-7,14,16,19-20H,4,8-13,15,24H2,1-3,5H3/b26-25+/t20-/m0/s1.
What are the key properties of propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate?
propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate has a molecular weight of 492.65 g/mol, XLogP of 3.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-[1-[[amino-[(3S)-1-(2-methyl-4-methylsulfonylphenyl)pyrrolidin-3-yl]amino]diazenyl]ethenyl]piperidine-1-carboxylate is sourced from PubChem (CID 89244106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).