(4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate

C26H22N2O6S — CID 135065452

IUPAC(4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H22N2O6S/c1-18-6-14-24(15-7-18)35(32,33)27-25(21-9-8-19-4-2-3-5-20(19)16-21)17-26(29)34-23-12-10-22(11-13-23)28(30)31/h2-16,25,27H,17H2,1H3/t25-/m0/s1
InChIKeyNJYXCIMYNIJSKA-VWLOTQADSA-N
MW490.54 g/mol
LogP5.07
Rot. Bonds8

About (4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate

(4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate (PubChem CID 135065452) has the molecular formula C26H22N2O6S and a molecular weight of 490.54 g/mol. Its IUPAC name is (4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate.

Molecular Properties

Compound Name(4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate
PubChem CID135065452
Molecular FormulaC26H22N2O6S
Molecular Weight490.54 g/mol
Exact Mass490.12
IUPAC Name(4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate
SMILESCc1ccc(S(=O)(=O)N[C@@H](CC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2)cc1
InChIInChI=1S/C26H22N2O6S/c1-18-6-14-24(15-7-18)35(32,33)27-25(21-9-8-19-4-2-3-5-20(19)16-21)17-26(29)34-23-12-10-22(11-13-23)28(30)31/h2-16,25,27H,17H2,1H3/t25-/m0/s1
InChIKeyNJYXCIMYNIJSKA-VWLOTQADSA-N
XLogP5.07
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.54
LogP ≤ 55.07
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(4-methylphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 4013982
(4-nitrophenyl) 3-acetamido-3-phenylpropanoate
CID 14826599
ethyl (3R)-3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 7045147
N-[(2S)-2-hydroxy-2-naphthalen-2-ylethyl]-4-nitrobenzenesulfonamide
CID 102291729
(3S)-3-(4-methoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoic acid
CID 674533
propan-2-yl 3-(naphthalen-2-ylsulfonylamino)-3-(2-nitrophenyl)propanoate
CID 55434667
N-[2-hydroxy-2-(2-methoxyphenyl)-1-naphthalen-2-ylethyl]-4-methylbenzenesulfonamide
CID 101182507
[2-(3-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]ethyl] 4-nitrobenzoate
CID 139224229
N-[1-(4-methylphenyl)ethyl]-4-nitrobenzenesulfonamide
CID 19680825
1-O-(4-methylphenyl) 6-O-(4-nitrophenyl) (E)-hex-3-enedioate
CID 89171427
N-[(E)-5-(4-chlorophenyl)-1-(4-nitrophenyl)-3-oxopent-4-enyl]-4-methylbenzenesulfonamide
CID 45379252
3-(4-ethoxyphenyl)-3-[(4-methylphenyl)sulfonylamino]propanoate
CID 3788458

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate?
The IUPAC name of (4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate (CID 135065452) is (4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate.
What is the SMILES notation for (4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate?
The canonical SMILES for (4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate is Cc1ccc(S(=O)(=O)N[C@@H](CC(=O)Oc2ccc([N+](=O)[O-])cc2)c2ccc3ccccc3c2)cc1.
What is the InChIKey of (4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate?
The InChIKey is NJYXCIMYNIJSKA-VWLOTQADSA-N. The full InChI is InChI=1S/C26H22N2O6S/c1-18-6-14-24(15-7-18)35(32,33)27-25(21-9-8-19-4-2-3-5-20(19)16-21)17-26(29)34-23-12-10-22(11-13-23)28(30)31/h2-16,25,27H,17H2,1H3/t25-/m0/s1.
What are the key properties of (4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate?
(4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate has a molecular weight of 490.54 g/mol, XLogP of 5.07, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl) (3S)-3-[(4-methylphenyl)sulfonylamino]-3-naphthalen-2-ylpropanoate is sourced from PubChem (CID 135065452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).