tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate

C19H24BrN3O7S — CID 122668381

IUPACtert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCON(C1CN(C(=O)OC(C)(C)C)CC=C1Br)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24BrN3O7S/c1-5-12-29-23(31(27,28)15-8-6-14(7-9-15)22(25)26)17-13-21(11-10-16(17)20)18(24)30-19(2,3)4/h5-10,17H,1,11-13H2,2-4H3
InChIKeyGKPSPTDFGGYJOJ-UHFFFAOYSA-N
MW518.39 g/mol
LogP3.60
Rot. Bonds7

About tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122668381) has the molecular formula C19H24BrN3O7S and a molecular weight of 518.39 g/mol. Its IUPAC name is tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122668381
Molecular FormulaC19H24BrN3O7S
Molecular Weight518.39 g/mol
Exact Mass517.05
IUPAC Nametert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCON(C1CN(C(=O)OC(C)(C)C)CC=C1Br)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C19H24BrN3O7S/c1-5-12-29-23(31(27,28)15-8-6-14(7-9-15)22(25)26)17-13-21(11-10-16(17)20)18(24)30-19(2,3)4/h5-10,17H,1,11-13H2,2-4H3
InChIKeyGKPSPTDFGGYJOJ-UHFFFAOYSA-N
XLogP3.60
TPSA119.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.39
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
CID 118867024
N-(2-methoxy-6,7-dihydro-[1,3]thiazolo[4,5-c]pyridin-7-yl)-4-nitro-N-prop-2-enoxybenzenesulfonamide
CID 134464909
tert-butyl (3aS,6aS)-2-(4-nitrophenyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
CID 129387382
tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
CID 24828285
tert-butyl (3S)-3-[(4-nitrophenyl)sulfonylamino]piperidine-1-carboxylate
CID 124908108
tert-butyl pyrrolidine-1-carboxylate;ethane;1-ethylsulfanyl-4-nitrobenzene
CID 143596230
tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122668403
tert-butyl 3-[(4-nitrophenyl)methoxy]pyrrolidine-1-carboxylate
CID 67240772
tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate
CID 11005303
prop-2-enyl (2S,5S)-2-ethyl-5-(hydroxymethyl)-4-(4-nitrophenyl)sulfonylpiperazine-1-carboxylate
CID 42598678
tert-butyl 4-[(4-nitrophenyl)methyl]-3-oxopiperazine-1-carboxylate
CID 23447601
tert-butyl (3R,4R)-3-methyl-4-(4-nitrobenzoyl)oxypyrrolidine-1-carboxylate
CID 67314288

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate (CID 122668381) is tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate is C=CCON(C1CN(C(=O)OC(C)(C)C)CC=C1Br)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is GKPSPTDFGGYJOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24BrN3O7S/c1-5-12-29-23(31(27,28)15-8-6-14(7-9-15)22(25)26)17-13-21(11-10-16(17)20)18(24)30-19(2,3)4/h5-10,17H,1,11-13H2,2-4H3.
What are the key properties of tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 518.39 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122668381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).