tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

C23H28N4O7S2 — CID 122668403

IUPACtert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCON(C1=C(C)C(c2nccs2)CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H28N4O7S2/c1-6-12-33-27(36(31,32)20-10-8-7-9-18(20)26(29)30)19-15-25(22(28)34-23(3,4)5)14-17(16(19)2)21-24-11-13-35-21/h6-11,13,17H,1,12,14-15H2,2-5H3
InChIKeyUIFBIJIPIZXIBU-UHFFFAOYSA-N
MW536.63 g/mol
LogP4.47
Rot. Bonds8

About tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate

tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate (PubChem CID 122668403) has the molecular formula C23H28N4O7S2 and a molecular weight of 536.63 g/mol. Its IUPAC name is tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
PubChem CID122668403
Molecular FormulaC23H28N4O7S2
Molecular Weight536.63 g/mol
Exact Mass536.14
IUPAC Nametert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
SMILESC=CCON(C1=C(C)C(c2nccs2)CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H28N4O7S2/c1-6-12-33-27(36(31,32)20-10-8-7-9-18(20)26(29)30)19-15-25(22(28)34-23(3,4)5)14-17(16(19)2)21-24-11-13-35-21/h6-11,13,17H,1,12,14-15H2,2-5H3
InChIKeyUIFBIJIPIZXIBU-UHFFFAOYSA-N
XLogP4.47
TPSA132.18 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.63
LogP ≤ 54.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 (3S)-3-[methyl-(2-nitrophenyl)sulfonylamino]pyrrolidine-1-carboxylate
CID 21338815
4,5-dimethyl-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-6-carboxamide
CID 141382047
tert-butyl (3S)-3-[(2-nitrophenyl)sulfonyl-[[2-(3,4,5-trimethylphenyl)-4-pyridinyl]methyl]amino]pyrrolidine-1-carboxylate
CID 59084326
N-[2-[3-[tert-butyl(dimethyl)silyl]oxypyrrolidin-1-yl]-2-oxo-1-phenylethyl]-2-nitro-N-prop-2-enylbenzenesulfonamide
CID 22573185
tert-butyl 4-bromo-3-[(4-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 122668381
(2S)-3-[(2-methylpropan-2-yl)oxy]-2-[[(2-nitrophenyl)sulfonyl-pent-4-enylamino]methyl]-3-oxopropanoic acid
CID 21080146
prop-2-enyl N-[3-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propyl-(2-nitrophenyl)sulfonylamino]butyl-(2-nitrophenyl)sulfonylamino]propyl]carbamate
CID 10628911
tert-butyl (6R)-6-hydroxy-4-(2-nitrophenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 163246167
6-methoxy-3-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-2,3-dihydropyridine-4-carboxamide
CID 174837157
tert-butyl 2-(hydroxymethyl)-4-(1,3-thiazol-2-yl)pyrrolidine-1-carboxylate
CID 175438699
tert-butyl (3S,4S)-3,4-bis[benzenesulfonyl(prop-2-enyl)amino]pyrrolidine-1-carboxylate
CID 24828285
tert-butyl (2S,5R)-2-cyano-5-[(2-nitrophenyl)sulfonyl-phenylmethoxyamino]piperidine-1-carboxylate
CID 86700670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The IUPAC name of 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) is tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The canonical SMILES for tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is C=CCON(C1=C(C)C(c2nccs2)CN(C(=O)OC(C)(C)C)C1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
The InChIKey is UIFBIJIPIZXIBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O7S2/c1-6-12-33-27(36(31,32)20-10-8-7-9-18(20)26(29)30)19-15-25(22(28)34-23(3,4)5)14-17(16(19)2)21-24-11-13-35-21/h6-11,13,17H,1,12,14-15H2,2-5H3.
What are the key properties of tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate?
tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate has a molecular weight of 536.63 g/mol, XLogP of 4.47, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-methyl-5-[(2-nitrophenyl)sulfonyl-prop-2-enoxyamino]-3-(1,3-thiazol-2-yl)-3,6-dihydro-2H-pyridine-1-carboxylate is sourced from PubChem (CID 122668403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).