tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate

C18H28N4O6S — CID 55985959

IUPACtert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate
SMILESCN(CC1CCCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O6S/c1-18(2,3)28-17(23)20(4)11-13-6-5-9-21(12-13)15-8-7-14(29(19,26)27)10-16(15)22(24)25/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H2,19,26,27)
InChIKeyIAYHLLZCBYJCBU-UHFFFAOYSA-N
MW428.51 g/mol
LogP2.33
Rot. Bonds5

About tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate

tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate (PubChem CID 55985959) has the molecular formula C18H28N4O6S and a molecular weight of 428.51 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate
PubChem CID55985959
Molecular FormulaC18H28N4O6S
Molecular Weight428.51 g/mol
Exact Mass428.17
IUPAC Nametert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate
SMILESCN(CC1CCCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1)C(=O)OC(C)(C)C
InChIInChI=1S/C18H28N4O6S/c1-18(2,3)28-17(23)20(4)11-13-6-5-9-21(12-13)15-8-7-14(29(19,26)27)10-16(15)22(24)25/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H2,19,26,27)
InChIKeyIAYHLLZCBYJCBU-UHFFFAOYSA-N
XLogP2.33
TPSA136.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.51
LogP ≤ 52.33
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'}

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Related Compounds

tert-butyl N-[[1-(2-chloro-4-nitrophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 60563491
N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]methyl]acetamide
CID 55828579
4-[3-[(2-chlorophenoxy)methyl]piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 133390598
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
N,N-diethyl-4-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-3-nitrobenzenesulfonamide
CID 9311198
[(3S)-1-(4-acetyl-2-nitrophenyl)piperidin-3-yl]methanesulfonamide
CID 95622998
tert-butyl N-[[1-(3-chloro-4-cyanophenyl)piperidin-3-yl]methyl]-N-methylcarbamate
CID 133300743
2-[1-(4-methyl-2-nitrophenyl)piperidin-3-yl]acetamide
CID 133355845
tert-butyl N-[[1-(3-chloro-4-methylphenyl)sulfonylpiperidin-3-yl]methyl]-N-methylcarbamate
CID 47084830
4-(4-ethylpiperazin-1-yl)-3-nitrobenzenesulfonamide
CID 26455707
[(3R)-1-(2-nitro-4-pyrrolidin-1-ylsulfonylphenyl)piperidin-3-yl]methanol
CID 9311200
2-methyl-N-[1-(2-nitro-4-sulfamoylphenyl)piperidin-4-yl]propanamide
CID 55828149

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate (CID 55985959) is tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate is CN(CC1CCCN(c2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate?
The InChIKey is IAYHLLZCBYJCBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O6S/c1-18(2,3)28-17(23)20(4)11-13-6-5-9-21(12-13)15-8-7-14(29(19,26)27)10-16(15)22(24)25/h7-8,10,13H,5-6,9,11-12H2,1-4H3,(H2,19,26,27).
What are the key properties of tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate?
tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate has a molecular weight of 428.51 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[[1-(2-nitro-4-sulfamoylphenyl)piperidin-3-yl]methyl]carbamate is sourced from PubChem (CID 55985959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).