(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid

C16H22N4O9S — CID 166060976

IUPAC(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid
SMILESCC(C)(C)OC(=O)N1CCC(N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S(=O)(=O)O)CC1
InChIInChI=1S/C16H22N4O9S/c1-16(2,3)29-15(21)17-8-6-11(7-9-17)18(30(26,27)28)13-5-4-12(19(22)23)10-14(13)20(24)25/h4-5,10-11H,6-9H2,1-3H3,(H,26,27,28)
InChIKeyMWKXOFSGULQXTC-UHFFFAOYSA-N
MW446.44 g/mol
LogP2.51
Rot. Bonds5

About (2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid

(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid (PubChem CID 166060976) has the molecular formula C16H22N4O9S and a molecular weight of 446.44 g/mol. Its IUPAC name is (2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid.

Molecular Properties

Compound Name(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid
PubChem CID166060976
Molecular FormulaC16H22N4O9S
Molecular Weight446.44 g/mol
Exact Mass446.11
IUPAC Name(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid
SMILESCC(C)(C)OC(=O)N1CCC(N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S(=O)(=O)O)CC1
InChIInChI=1S/C16H22N4O9S/c1-16(2,3)29-15(21)17-8-6-11(7-9-17)18(30(26,27)28)13-5-4-12(19(22)23)10-14(13)20(24)25/h4-5,10-11H,6-9H2,1-3H3,(H,26,27,28)
InChIKeyMWKXOFSGULQXTC-UHFFFAOYSA-N
XLogP2.51
TPSA173.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.44
LogP ≤ 52.51
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'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
tert-butyl 4-[(2-fluoro-4-nitrophenyl)-methylcarbamoyl]piperidine-1-carboxylate
CID 170749381
tert-butyl 4-(2-methyl-4-nitrophenyl)sulfanylpiperidine-1-carboxylate
CID 162384028
tert-butyl 4-[4-bromo-N-(2-methylpropyl)-2-nitroanilino]piperidine-1-carboxylate
CID 135157941
tert-butyl 4-[(2S)-1-(2,4-dinitrophenyl)-3-oxopropan-2-yl]piperidine-1-carboxylate
CID 102050218
tert-butyl 4-[(2-methyl-4-nitrophenyl)methyl]piperidine-1-carboxylate
CID 172578298
tert-butyl 4-[(2-fluoro-4-nitrophenyl)carbamoyl]piperidine-1-carboxylate
CID 164719670
tert-butyl (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
tert-butyl 4-[(5-nitro-2-pyridinyl)sulfonyl]piperidine-1-carboxylate
CID 71629955
tert-butyl (3R)-3-[(6-nitro-1H-benzimidazol-2-yl)sulfonyl]pyrrolidine-1-carboxylate
CID 71629580
tert-butyl 4-[[methyl-(7-nitro-1,2,3,4-tetrahydronaphthalen-2-yl)amino]methyl]piperidine-1-carboxylate
CID 142248629
tert-butyl 4-(6-nitroquinoxalin-2-yl)sulfonylpiperidine-1-carboxylate
CID 71629961

Frequently Asked Questions

What is the IUPAC name of (2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid?
The IUPAC name of (2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid (CID 166060976) is (2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid.
What is the SMILES notation for (2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid?
The canonical SMILES for (2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid is CC(C)(C)OC(=O)N1CCC(N(c2ccc([N+](=O)[O-])cc2[N+](=O)[O-])S(=O)(=O)O)CC1.
What is the InChIKey of (2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid?
The InChIKey is MWKXOFSGULQXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O9S/c1-16(2,3)29-15(21)17-8-6-11(7-9-17)18(30(26,27)28)13-5-4-12(19(22)23)10-14(13)20(24)25/h4-5,10-11H,6-9H2,1-3H3,(H,26,27,28).
What are the key properties of (2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid?
(2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid has a molecular weight of 446.44 g/mol, XLogP of 2.51, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dinitrophenyl)-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]sulfamic acid is sourced from PubChem (CID 166060976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).