tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate

C17H26N4O6S — CID 124565254

IUPACtert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H26N4O6S/c1-17(2,3)27-16(22)20-8-4-5-12(11-20)10-19-14-7-6-13(28(18,25)26)9-15(14)21(23)24/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3,(H2,18,25,26)/t12-/m1/s1
InChIKeyZUERCDNDNOTPJR-GFCCVEGCSA-N
MW414.48 g/mol
LogP2.30
Rot. Bonds5

About tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate

tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate (PubChem CID 124565254) has the molecular formula C17H26N4O6S and a molecular weight of 414.48 g/mol. Its IUPAC name is tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
PubChem CID124565254
Molecular FormulaC17H26N4O6S
Molecular Weight414.48 g/mol
Exact Mass414.16
IUPAC Nametert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C17H26N4O6S/c1-17(2,3)27-16(22)20-8-4-5-12(11-20)10-19-14-7-6-13(28(18,25)26)9-15(14)21(23)24/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3,(H2,18,25,26)/t12-/m1/s1
InChIKeyZUERCDNDNOTPJR-GFCCVEGCSA-N
XLogP2.30
TPSA144.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.48
LogP ≤ 52.30
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 3-[(3-bromo-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113343346
tert-butyl (3R)-3-[[5-(hydroxymethyl)-2-nitroanilino]methyl]piperidine-1-carboxylate
CID 134248212
tert-butyl 3-(2-nitro-4-sulfamoylanilino)azetidine-1-carboxylate
CID 67126474
tert-butyl 4-aminopiperidine-1-carboxylate;tert-butyl 4-(2-nitro-4-sulfamoylanilino)piperidine-1-carboxylate
CID 67227168
tert-butyl 3-[(3-fluoro-4-nitroanilino)methyl]piperidine-1-carboxylate
CID 113337644
tert-butyl 4-[(4-aminosulfanyl-2-nitroanilino)methyl]piperidine-1-carboxylate
CID 134318141
tert-butyl (3R)-3-[[(3-nitro-2-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 86318245
tert-butyl 4-[4-[[4-(cyclohexylmethylamino)-3-nitrophenyl]sulfonylcarbamoyl]phenyl]piperazine-1-carboxylate
CID 57474951
tert-butyl 3-[(2,5-dibromoanilino)methyl]piperidine-1-carboxylate
CID 103759205
4-[(1,1-dihydroxythian-4-yl)methylamino]-3-nitrobenzenesulfonamide
CID 90410060
3-nitro-4-(thian-4-ylmethylamino)benzenesulfonamide
CID 67227080
tert-butyl 3-[(2,4,5-trichloroanilino)methyl]piperidine-1-carboxylate
CID 113256271

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate (CID 124565254) is tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](CNc2ccc(S(N)(=O)=O)cc2[N+](=O)[O-])C1.
What is the InChIKey of tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate?
The InChIKey is ZUERCDNDNOTPJR-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H26N4O6S/c1-17(2,3)27-16(22)20-8-4-5-12(11-20)10-19-14-7-6-13(28(18,25)26)9-15(14)21(23)24/h6-7,9,12,19H,4-5,8,10-11H2,1-3H3,(H2,18,25,26)/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate?
tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate has a molecular weight of 414.48 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[(2-nitro-4-sulfamoylanilino)methyl]piperidine-1-carboxylate is sourced from PubChem (CID 124565254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).