tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate

C14H20N4O6S — CID 67126474

IUPACtert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N4O6S/c1-14(2,3)24-13(19)17-7-9(8-17)16-11-5-4-10(25(15,22)23)6-12(11)18(20)21/h4-6,9,16H,7-8H2,1-3H3,(H2,15,22,23)
InChIKeyHRWLXKONGGMFHM-UHFFFAOYSA-N
MW372.40 g/mol
LogP1.27
Rot. Bonds4

About tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate

tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate (PubChem CID 67126474) has the molecular formula C14H20N4O6S and a molecular weight of 372.40 g/mol. Its IUPAC name is tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
PubChem CID67126474
Molecular FormulaC14H20N4O6S
Molecular Weight372.40 g/mol
Exact Mass372.11
IUPAC Nametert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C14H20N4O6S/c1-14(2,3)24-13(19)17-7-9(8-17)16-11-5-4-10(25(15,22)23)6-12(11)18(20)21/h4-6,9,16H,7-8H2,1-3H3,(H2,15,22,23)
InChIKeyHRWLXKONGGMFHM-UHFFFAOYSA-N
XLogP1.27
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 51.27
H-Bond Donors ≤ 52
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'}

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Related Compounds

tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
tert-butyl 3-(5-methyl-2-nitroanilino)azetidine-1-carboxylate
CID 103748376
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
CID 51045395
tert-butyl 3-(4-methylsulfonyl-2-nitroanilino)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 58998512
tert-butyl (3S)-3-(2-nitroanilino)pyrrolidine-1-carboxylate
CID 91756808
tert-butyl 4-[4-sulfamoyl-2-(trifluoromethylsulfonyl)anilino]piperidine-1-carboxylate
CID 67225879
tert-butyl 3-[4-(3-amino-4-nitrophenoxy)anilino]azetidine-1-carboxylate
CID 163265307
tert-butyl 3-[(3-nitro-4-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 129032001
tert-butyl 3-(2-bromo-4-fluoroanilino)azetidine-1-carboxylate
CID 63303170
4-[[(3S)-1-ethylpiperidin-3-yl]amino]-3-nitrobenzenesulfonamide
CID 136585433
4-[[(1R,2R,3S)-2,3-dimethylcyclohexyl]amino]-3-nitrobenzenesulfonamide
CID 11938968

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate (CID 67126474) is tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate is CC(C)(C)OC(=O)N1CC(Nc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate?
The InChIKey is HRWLXKONGGMFHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O6S/c1-14(2,3)24-13(19)17-7-9(8-17)16-11-5-4-10(25(15,22)23)6-12(11)18(20)21/h4-6,9,16H,7-8H2,1-3H3,(H2,15,22,23).
What are the key properties of tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate?
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 1.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate is sourced from PubChem (CID 67126474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).