(4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate

C20H24N2O6S — CID 7828815

IUPAC(4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H24N2O6S/c1-13-11-14(2)16(4)20(15(13)3)29(26,27)21-10-9-19(23)28-12-17-5-7-18(8-6-17)22(24)25/h5-8,11,21H,9-10,12H2,1-4H3
InChIKeyDRHRAAIMRQOXDY-UHFFFAOYSA-N
MW420.49 g/mol
LogP3.24
Rot. Bonds8

About (4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate

(4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate (PubChem CID 7828815) has the molecular formula C20H24N2O6S and a molecular weight of 420.49 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
PubChem CID7828815
Molecular FormulaC20H24N2O6S
Molecular Weight420.49 g/mol
Exact Mass420.14
IUPAC Name(4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
SMILESCc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C20H24N2O6S/c1-13-11-14(2)16(4)20(15(13)3)29(26,27)21-10-9-19(23)28-12-17-5-7-18(8-6-17)22(24)25/h5-8,11,21H,9-10,12H2,1-4H3
InChIKeyDRHRAAIMRQOXDY-UHFFFAOYSA-N
XLogP3.24
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.49
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-nitrophenyl)methyl 3-(5,6,7,8-tetrahydronaphthalen-2-ylsulfonylamino)propanoate
CID 7829798
propyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 78846405
[2-(methylamino)-2-oxoethyl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7828802
[(2S)-1-amino-1-oxopropan-2-yl] 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate
CID 7828808
(4-nitrophenyl)methyl hexadecanoate
CID 14440564
(4-nitrophenyl)methyl 4-(4-methylanilino)-4-oxobutanoate
CID 3961538
(4-nitrophenyl)methyl 3-chloro-3-oxopropanoate
CID 71324193
hydrazinyl (4-nitrophenyl)methyl carbonate
CID 54150427
(4-propan-2-ylphenyl)methyl 3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7168546
(4-nitrophenyl)methyl 3-(thiophene-3-carbonylamino)propanoate
CID 39954497
(4-nitrophenyl)methyl 2-[(3-fluorophenyl)sulfonylamino]acetate
CID 7961661
(4-methoxyphenyl)methyl 3-(naphthalen-2-ylsulfonylamino)propanoate
CID 16577982

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The IUPAC name of (4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate (CID 7828815) is (4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate.
What is the SMILES notation for (4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The canonical SMILES for (4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate is Cc1cc(C)c(C)c(S(=O)(=O)NCCC(=O)OCc2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of (4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
The InChIKey is DRHRAAIMRQOXDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O6S/c1-13-11-14(2)16(4)20(15(13)3)29(26,27)21-10-9-19(23)28-12-17-5-7-18(8-6-17)22(24)25/h5-8,11,21H,9-10,12H2,1-4H3.
What are the key properties of (4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate?
(4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate has a molecular weight of 420.49 g/mol, XLogP of 3.24, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 3-[(2,3,5,6-tetramethylphenyl)sulfonylamino]propanoate is sourced from PubChem (CID 7828815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).