[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate

C18H21N3O6S — CID 7603470

IUPAC[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESC[C@@H](OC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H21N3O6S/c1-13(14-7-5-4-6-8-14)27-18(22)12-19-28(25,26)15-9-10-16(20(2)3)17(11-15)21(23)24/h4-11,13,19H,12H2,1-3H3/t13-/m1/s1
InChIKeyMFZYLBSLFCDDTF-CYBMUJFWSA-N
MW407.45 g/mol
LogP2.24
Rot. Bonds8

About [(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate

[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate (PubChem CID 7603470) has the molecular formula C18H21N3O6S and a molecular weight of 407.45 g/mol. Its IUPAC name is [(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate.

Molecular Properties

Compound Name[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
PubChem CID7603470
Molecular FormulaC18H21N3O6S
Molecular Weight407.45 g/mol
Exact Mass407.12
IUPAC Name[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
SMILESC[C@@H](OC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C18H21N3O6S/c1-13(14-7-5-4-6-8-14)27-18(22)12-19-28(25,26)15-9-10-16(20(2)3)17(11-15)21(23)24/h4-11,13,19H,12H2,1-3H3/t13-/m1/s1
InChIKeyMFZYLBSLFCDDTF-CYBMUJFWSA-N
XLogP2.24
TPSA118.85 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.45
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(4-propan-2-ylphenyl)methyl 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 18280359
N-[(4-chlorophenyl)methyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 16959340
[(1S)-1-(3-nitrophenyl)ethyl] 3-(benzenesulfonamido)propanoate
CID 8879908
[(1R)-1-phenylethyl] 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
CID 9061289
3-oxobutan-2-yl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 18205318
benzyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 41120096
4-methyl-3-nitro-N-[3-(1-phenylethoxy)propyl]benzenesulfonamide
CID 55488148
1-(5-methyl-1,3,4-oxadiazol-2-yl)ethyl 2-[(4-methylsulfanyl-3-nitrophenyl)sulfonylamino]acetate
CID 47822755
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetamide
CID 3341221
2-[[4-(2-methylpropylsulfanyl)-3-nitrophenyl]sulfonylamino]acetate
CID 7063526
[1-(3-methylanilino)-1-oxopropan-2-yl] 2-[[4-(methylamino)-3-nitrophenyl]sulfonylamino]acetate
CID 42977156
benzhydryl 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4043289

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The IUPAC name of [(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate (CID 7603470) is [(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate.
What is the SMILES notation for [(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The canonical SMILES for [(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate is C[C@@H](OC(=O)CNS(=O)(=O)c1ccc(N(C)C)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of [(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
The InChIKey is MFZYLBSLFCDDTF-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H21N3O6S/c1-13(14-7-5-4-6-8-14)27-18(22)12-19-28(25,26)15-9-10-16(20(2)3)17(11-15)21(23)24/h4-11,13,19H,12H2,1-3H3/t13-/m1/s1.
What are the key properties of [(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate?
[(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate has a molecular weight of 407.45 g/mol, XLogP of 2.24, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-phenylethyl] 2-[[4-(dimethylamino)-3-nitrophenyl]sulfonylamino]acetate is sourced from PubChem (CID 7603470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).