tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate

C15H20N2O6S — CID 118867024

IUPACtert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O6S/c1-5-10-16(11-14(18)23-15(2,3)4)24(21,22)13-8-6-12(7-9-13)17(19)20/h5-9H,1,10-11H2,2-4H3
InChIKeyCDEMBSFQWSKVBZ-UHFFFAOYSA-N
MW356.40 g/mol
LogP2.11
Rot. Bonds7

About tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate

tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate (PubChem CID 118867024) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
PubChem CID118867024
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Nametert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate
SMILESC=CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H20N2O6S/c1-5-10-16(11-14(18)23-15(2,3)4)24(21,22)13-8-6-12(7-9-13)17(19)20/h5-9H,1,10-11H2,2-4H3
InChIKeyCDEMBSFQWSKVBZ-UHFFFAOYSA-N
XLogP2.11
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

Analyze tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[(1R,2S)-2-[[(4-nitrophenyl)sulfonyl-prop-2-enylamino]methyl]cyclopent-3-en-1-yl]-N-prop-2-enylcarbamate
CID 11005303
ethyl 2-[(4-nitrophenyl)sulfonyl-pent-4-enylamino]acetate
CID 11111061
tert-butyl 2-[(4-methoxyphenyl)sulfonyl-(2-oxoethyl)amino]acetate
CID 54356307
N-(1-hydroxy-2-methylpropan-2-yl)-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 166438438
ethyl 2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetate
CID 11587455
N-chloro-4-nitro-N-prop-2-enylbenzenesulfonamide
CID 102510477
2-[(4-methylphenyl)sulfonyl-prop-2-enylamino]acetyl chloride
CID 102026013
N-benzyl-N-[(5-methylfuran-2-yl)methyl]-2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetamide
CID 4006078
pent-4-en-2-yl 2-[methyl-(4-nitrophenyl)sulfonylamino]acetate
CID 170207075
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549
4-[bis(prop-2-enyl)sulfamoyl]benzoic acid
CID 2049576
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate?
The IUPAC name of tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate (CID 118867024) is tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate.
What is the SMILES notation for tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate?
The canonical SMILES for tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate is C=CCN(CC(=O)OC(C)(C)C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate?
The InChIKey is CDEMBSFQWSKVBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-5-10-16(11-14(18)23-15(2,3)4)24(21,22)13-8-6-12(7-9-13)17(19)20/h5-9H,1,10-11H2,2-4H3.
What are the key properties of tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate?
tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate has a molecular weight of 356.40 g/mol, XLogP of 2.11, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(4-nitrophenyl)sulfonyl-prop-2-enylamino]acetate is sourced from PubChem (CID 118867024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).