tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate

C17H26N4O4S — CID 134318141

IUPACtert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(SN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O4S/c1-17(2,3)25-16(22)20-8-6-12(7-9-20)11-19-14-5-4-13(26-18)10-15(14)21(23)24/h4-5,10,12,19H,6-9,11,18H2,1-3H3
InChIKeyWXGWPSJCSJJLGH-UHFFFAOYSA-N
MW382.49 g/mol
LogP3.62
Rot. Bonds5

About tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate

tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate (PubChem CID 134318141) has the molecular formula C17H26N4O4S and a molecular weight of 382.49 g/mol. Its IUPAC name is tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
PubChem CID134318141
Molecular FormulaC17H26N4O4S
Molecular Weight382.49 g/mol
Exact Mass382.17
IUPAC Nametert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CNc2ccc(SN)cc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H26N4O4S/c1-17(2,3)25-16(22)20-8-6-12(7-9-20)11-19-14-5-4-13(26-18)10-15(14)21(23)24/h4-5,10,12,19H,6-9,11,18H2,1-3H3
InChIKeyWXGWPSJCSJJLGH-UHFFFAOYSA-N
XLogP3.62
TPSA110.73 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.49
LogP ≤ 53.62
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'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethane;S-[3-nitro-4-(oxan-4-ylmethylamino)phenyl]thiohydroxylamine
CID 153397624
S-[4-[(4-methylcyclohexyl)methylamino]-3-nitrophenyl]thiohydroxylamine
CID 142622471
tert-butyl 4-[[4-(3,5-dimethyl-1,2-oxazol-4-yl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 122642090
4-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]amino]-3-nitrobenzoic acid
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tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
CID 124565254
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
tert-butyl 4-[2-(3,4-dinitrophenoxy)ethyl]piperidine-1-carboxylate
CID 86612986
4-bromo-3-[[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]methylamino]benzoic acid
CID 156761300
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
tert-butyl 4-[(2-chloro-4-fluoroanilino)methyl]piperidine-1-carboxylate
CID 103730126
tert-butyl 4-[[(2-chloro-5-nitropyrimidin-4-yl)amino]methyl]piperidine-1-carboxylate
CID 59868012
[4-[(4-methyl-2-nitroanilino)methyl]piperidin-1-yl]-phenylmethanone
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate (CID 134318141) is tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CNc2ccc(SN)cc2[N+](=O)[O-])CC1.
What is the InChIKey of tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate?
The InChIKey is WXGWPSJCSJJLGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4S/c1-17(2,3)25-16(22)20-8-6-12(7-9-20)11-19-14-5-4-13(26-18)10-15(14)21(23)24/h4-5,10,12,19H,6-9,11,18H2,1-3H3.
What are the key properties of tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate?
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate has a molecular weight of 382.49 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 134318141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).