tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate

C15H20N2O6S — CID 166794224

IUPACtert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate
SMILESCN(c1cc(/C=C/C(=O)OC(C)(C)C)ccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C15H20N2O6S/c1-15(2,3)23-14(18)9-7-11-6-8-12(17(19)20)13(10-11)16(4)24(5,21)22/h6-10H,1-5H3/b9-7+
InChIKeyOTCRKKXKPRFIRP-VQHVLOKHSA-N
MW356.40 g/mol
LogP2.35
Rot. Bonds5

About tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate

tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate (PubChem CID 166794224) has the molecular formula C15H20N2O6S and a molecular weight of 356.40 g/mol. Its IUPAC name is tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate
PubChem CID166794224
Molecular FormulaC15H20N2O6S
Molecular Weight356.40 g/mol
Exact Mass356.10
IUPAC Nametert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate
SMILESCN(c1cc(/C=C/C(=O)OC(C)(C)C)ccc1[N+](=O)[O-])S(C)(=O)=O
InChIInChI=1S/C15H20N2O6S/c1-15(2,3)23-14(18)9-7-11-6-8-12(17(19)20)13(10-11)16(4)24(5,21)22/h6-10H,1-5H3/b9-7+
InChIKeyOTCRKKXKPRFIRP-VQHVLOKHSA-N
XLogP2.35
TPSA106.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.40
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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 (E)-3-(3-fluoro-4-nitrophenyl)prop-2-enoate
CID 66905416
tert-butyl 3-(4-chloro-3-nitrophenyl)prop-2-enoate
CID 76657442
tert-butyl (Z)-3-(2-nitrophenyl)prop-2-enoate
CID 97303826
N-(5-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 134507874
tert-butyl 3-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-enyl]phenyl]prop-2-enoate
CID 68895336
tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
tert-butyl N-(5-fluoro-2-nitrophenyl)-N-methylcarbamate
CID 135346466
N-methyl-N-(2-nitrophenyl)methanesulfonamide
CID 13314625
tert-butyl (E)-3-(4-methylphenyl)prop-2-enoate
CID 11458639
tert-butyl (E)-3-(3,5-dimethylphenyl)prop-2-enoate
CID 42640542
tert-butyl 3-(4-formylphenyl)prop-2-enoate
CID 54147604
ethyl (Z)-3-(3-ethyl-4-nitrophenyl)prop-2-enoate
CID 134310694

Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate?
The IUPAC name of tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate (CID 166794224) is tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate.
What is the SMILES notation for tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate?
The canonical SMILES for tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate is CN(c1cc(/C=C/C(=O)OC(C)(C)C)ccc1[N+](=O)[O-])S(C)(=O)=O.
What is the InChIKey of tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate?
The InChIKey is OTCRKKXKPRFIRP-VQHVLOKHSA-N. The full InChI is InChI=1S/C15H20N2O6S/c1-15(2,3)23-14(18)9-7-11-6-8-12(17(19)20)13(10-11)16(4)24(5,21)22/h6-10H,1-5H3/b9-7+.
What are the key properties of tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate?
tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate has a molecular weight of 356.40 g/mol, XLogP of 2.35, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-3-[3-[methyl(methylsulfonyl)amino]-4-nitrophenyl]prop-2-enoate is sourced from PubChem (CID 166794224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).