(3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate

C18H19N3O7S — CID 3537343

IUPAC(3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O7S/c1-13-5-7-16(8-6-13)29(26,27)20-10-17(22)19-11-18(23)28-12-14-3-2-4-15(9-14)21(24)25/h2-9,20H,10-12H2,1H3,(H,19,22)
InChIKeyXMQZJXPNLFQQTJ-UHFFFAOYSA-N
MW421.43 g/mol
LogP1.04
Rot. Bonds9

About (3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate

(3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate (PubChem CID 3537343) has the molecular formula C18H19N3O7S and a molecular weight of 421.43 g/mol. Its IUPAC name is (3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Name(3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
PubChem CID3537343
Molecular FormulaC18H19N3O7S
Molecular Weight421.43 g/mol
Exact Mass421.09
IUPAC Name(3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C18H19N3O7S/c1-13-5-7-16(8-6-13)29(26,27)20-10-17(22)19-11-18(23)28-12-14-3-2-4-15(9-14)21(24)25/h2-9,20H,10-12H2,1H3,(H,19,22)
InChIKeyXMQZJXPNLFQQTJ-UHFFFAOYSA-N
XLogP1.04
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 51.04
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The IUPAC name of (3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate (CID 3537343) is (3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for (3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for (3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The InChIKey is XMQZJXPNLFQQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O7S/c1-13-5-7-16(8-6-13)29(26,27)20-10-17(22)19-11-18(23)28-12-14-3-2-4-15(9-14)21(24)25/h2-9,20H,10-12H2,1H3,(H,19,22).
What are the key properties of (3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
(3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate has a molecular weight of 421.43 g/mol, XLogP of 1.04, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 3537343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).