tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate

C16H23N3O6S — CID 124908108

IUPACtert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(20)18-10-4-5-12(11-18)17-26(23,24)14-8-6-13(7-9-14)19(21)22/h6-9,12,17H,4-5,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJXHRDYQCRHDZMS-LBPRGKRZSA-N
MW385.44 g/mol
LogP2.27
Rot. Bonds4

About tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate

tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate (PubChem CID 124908108) has the molecular formula C16H23N3O6S and a molecular weight of 385.44 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
PubChem CID124908108
Molecular FormulaC16H23N3O6S
Molecular Weight385.44 g/mol
Exact Mass385.13
IUPAC Nametert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C16H23N3O6S/c1-16(2,3)25-15(20)18-10-4-5-12(11-18)17-26(23,24)14-8-6-13(7-9-14)19(21)22/h6-9,12,17H,4-5,10-11H2,1-3H3/t12-/m0/s1
InChIKeyJXHRDYQCRHDZMS-LBPRGKRZSA-N
XLogP2.27
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.44
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 (3R)-3-[[3-(bromomethyl)phenyl]sulfonylamino]piperidine-1-carboxylate
CID 97171763
tert-butyl (3S)-3-(4-nitroanilino)pyrrolidine-1-carboxylate;sulfane
CID 162112445
tert-butyl 4-[(4-aminophenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256090
tert-butyl (3R)-3-(2-carbamoyl-4-nitroanilino)piperidine-1-carboxylate
CID 124907561
tert-butyl 3-(ethylsulfonylamino)piperidine-1-carboxylate
CID 75994051
tert-butyl 4-[(4-methoxycarbonylphenyl)sulfonylamino]piperidine-1-carboxylate
CID 53256088
tert-butyl (3R)-3-[(3-fluoro-4-methylphenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 66560214
tert-butyl 4-[[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylamino]piperidine-1-carboxylate
CID 169372481
N-(1-methylpiperidin-4-yl)-4-nitrobenzenesulfonamide
CID 22772515
tert-butyl 3-[2-[3-(4-nitrophenyl)prop-2-enoylamino]ethyl]piperidine-1-carboxylate
CID 72689174
tert-butyl 3-[(4-nitrobenzoyl)oxycarbonylamino]azetidine-1-carboxylate
CID 130434410
tert-butyl (3S)-3-[(4-fluorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171780

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate (CID 124908108) is tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H](NS(=O)(=O)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
The InChIKey is JXHRDYQCRHDZMS-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H23N3O6S/c1-16(2,3)25-15(20)18-10-4-5-12(11-18)17-26(23,24)14-8-6-13(7-9-14)19(21)22/h6-9,12,17H,4-5,10-11H2,1-3H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate?
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate has a molecular weight of 385.44 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate is sourced from PubChem (CID 124908108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).