tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate

C21H23N5O6S — CID 67344451

IUPACtert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N(c2c([N+](=O)[O-])cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H23N5O6S/c1-21(2,3)32-20(27)24-12-14(13-24)25(33(30,31)15-7-5-4-6-8-15)18-16-9-10-22-19(16)23-11-17(18)26(28)29/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeyMTDNCDAKCZFESE-UHFFFAOYSA-N
MW473.51 g/mol
LogP3.29
Rot. Bonds5

About tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate

tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate (PubChem CID 67344451) has the molecular formula C21H23N5O6S and a molecular weight of 473.51 g/mol. Its IUPAC name is tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate
PubChem CID67344451
Molecular FormulaC21H23N5O6S
Molecular Weight473.51 g/mol
Exact Mass473.14
IUPAC Nametert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(N(c2c([N+](=O)[O-])cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)C1
InChIInChI=1S/C21H23N5O6S/c1-21(2,3)32-20(27)24-12-14(13-24)25(33(30,31)15-7-5-4-6-8-15)18-16-9-10-22-19(16)23-11-17(18)26(28)29/h4-11,14H,12-13H2,1-3H3,(H,22,23)
InChIKeyMTDNCDAKCZFESE-UHFFFAOYSA-N
XLogP3.29
TPSA138.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.51
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-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

Related Compounds

tert-butyl (3R)-3-[(5-amino-1H-pyrrolo[2,3-b]pyridin-4-yl)-(benzenesulfonyl)amino]piperidine-1-carboxylate
CID 67982453
tert-butyl (3R)-3-[[1-(benzenesulfonyl)-5-nitropyrazolo[3,4-b]pyridin-4-yl]amino]-4-fluoropyrrolidine-1-carboxylate
CID 172515837
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
CID 67342804
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl 4-[[1-(benzenesulfonyl)-5-nitropyrrolo[2,3-b]pyridin-4-yl]amino]-3-fluoropiperidine-1-carboxylate
CID 67345252
tert-butyl 3-(3,5,8,10-tetrazatricyclo[7.3.0.02,6]dodeca-1,3,6,8,11-pentaen-4-yl)azetidine-1-carboxylate
CID 163363010
tert-butyl (3S)-3-[methyl-(3-nitro-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71646778
tert-butyl (3aR,6aS)-5-[methyl(7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carboxylate
CID 71622026
tert-butyl 3-(1H-pyrrolo[2,3-b]pyridin-4-yloxy)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146275071
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
tert-butyl 3-[4-(benzenesulfonyl)phenyl]azetidine-1-carboxylate
CID 162745981
tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate
CID 59084326

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate (CID 67344451) is tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(N(c2c([N+](=O)[O-])cnc3[nH]ccc23)S(=O)(=O)c2ccccc2)C1.
What is the InChIKey of tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate?
The InChIKey is MTDNCDAKCZFESE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O6S/c1-21(2,3)32-20(27)24-12-14(13-24)25(33(30,31)15-7-5-4-6-8-15)18-16-9-10-22-19(16)23-11-17(18)26(28)29/h4-11,14H,12-13H2,1-3H3,(H,22,23).
What are the key properties of tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate?
tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate has a molecular weight of 473.51 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[benzenesulfonyl-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)amino]azetidine-1-carboxylate is sourced from PubChem (CID 67344451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).