tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate

C14H18N4O8S — CID 54374020

IUPACtert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate
SMILES[H]/N=C(/C[C@@H](C=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC(C)(C)C
InChIInChI=1S/C14H18N4O8S/c1-14(2,3)26-13(15)6-9(8-19)16-27(24,25)12-5-4-10(17(20)21)7-11(12)18(22)23/h4-5,7-9,15-16H,6H2,1-3H3/b15-13-/t9-/m0/s1
InChIKeyLEPNVUCWJZTTBV-BFBVWJMCSA-N
MW402.39 g/mol
LogP1.53
Rot. Bonds8

About tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate

tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate (PubChem CID 54374020) has the molecular formula C14H18N4O8S and a molecular weight of 402.39 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate
PubChem CID54374020
Molecular FormulaC14H18N4O8S
Molecular Weight402.39 g/mol
Exact Mass402.08
IUPAC Nametert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate
SMILES[H]/N=C(/C[C@@H](C=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC(C)(C)C
InChIInChI=1S/C14H18N4O8S/c1-14(2,3)26-13(15)6-9(8-19)16-27(24,25)12-5-4-10(17(20)21)7-11(12)18(22)23/h4-5,7-9,15-16H,6H2,1-3H3/b15-13-/t9-/m0/s1
InChIKeyLEPNVUCWJZTTBV-BFBVWJMCSA-N
XLogP1.53
TPSA182.60 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.39
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

(3S)-3-[(4-nitro-2-phenylmethoxyphenyl)sulfonylamino]-4-oxobutanoic acid
CID 142184843
[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] 2,4-dinitrobenzenesulfonate
CID 125498880
2,4-dinitrobenzenesulfonohydrazide
CID 12561635
2-methoxy-N-[(2-methylpropan-2-yl)oxy]-5-nitrobenzenesulfonamide
CID 82723411
N-[(2S)-1-[tert-butyl(dimethyl)silyl]oxy-3-oxopropan-2-yl]-2-nitrobenzenesulfonamide
CID 132575113
iodo 2,4-dinitrobenzenesulfonate
CID 141193318
(3S)-4-[(2-methylpropan-2-yl)oxy]-3-[(2-nitrophenyl)sulfonylamino]-4-oxobutanoic acid
CID 141070873
methyl 2-[2-(2,4-dinitrophenyl)sulfonylanilino]acetate
CID 18363996
2-chloroethyl 2,4-dinitrobenzenesulfonate
CID 4139852
tert-butyl pyrrolidine-1-carboxylate;2,4-dinitrobenzenesulfonamide
CID 143233368
tert-butyl (2S)-4-methyl-2-[(4-nitrophenyl)sulfonylamino]pentanoate
CID 10970738
N-[(2-methoxyphenyl)methyl]-2,4-dinitrobenzenesulfonamide
CID 163650882

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate?
The IUPAC name of tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate (CID 54374020) is tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate.
What is the SMILES notation for tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate?
The canonical SMILES for tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate is [H]/N=C(/C[C@@H](C=O)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-])OC(C)(C)C.
What is the InChIKey of tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate?
The InChIKey is LEPNVUCWJZTTBV-BFBVWJMCSA-N. The full InChI is InChI=1S/C14H18N4O8S/c1-14(2,3)26-13(15)6-9(8-19)16-27(24,25)12-5-4-10(17(20)21)7-11(12)18(22)23/h4-5,7-9,15-16H,6H2,1-3H3/b15-13-/t9-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate?
tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate has a molecular weight of 402.39 g/mol, XLogP of 1.53, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(2,4-dinitrophenyl)sulfonylamino]-4-oxobutanimidate is sourced from PubChem (CID 54374020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).