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

C18H18ClN3O7S — CID 2976752

IUPAC(2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H18ClN3O7S/c1-12-2-6-15(7-3-12)30(27,28)21-9-17(23)20-10-18(24)29-11-13-4-5-14(22(25)26)8-16(13)19/h2-8,21H,9-11H2,1H3,(H,20,23)
InChIKeyLXJXMJDPFVODGX-UHFFFAOYSA-N
MW455.88 g/mol
LogP1.69
Rot. Bonds9

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

(2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate (PubChem CID 2976752) has the molecular formula C18H18ClN3O7S and a molecular weight of 455.88 g/mol. Its IUPAC name is (2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Name(2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
PubChem CID2976752
Molecular FormulaC18H18ClN3O7S
Molecular Weight455.88 g/mol
Exact Mass455.06
IUPAC Name(2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate
SMILESCc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2Cl)cc1
InChIInChI=1S/C18H18ClN3O7S/c1-12-2-6-15(7-3-12)30(27,28)21-9-17(23)20-10-18(24)29-11-13-4-5-14(22(25)26)8-16(13)19/h2-8,21H,9-11H2,1H3,(H,20,23)
InChIKeyLXJXMJDPFVODGX-UHFFFAOYSA-N
XLogP1.69
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.88
LogP ≤ 51.69
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 (2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The IUPAC name of (2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate (CID 2976752) is (2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for (2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for (2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate is Cc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccc([N+](=O)[O-])cc2Cl)cc1.
What is the InChIKey of (2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
The InChIKey is LXJXMJDPFVODGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O7S/c1-12-2-6-15(7-3-12)30(27,28)21-9-17(23)20-10-18(24)29-11-13-4-5-14(22(25)26)8-16(13)19/h2-8,21H,9-11H2,1H3,(H,20,23).
What are the key properties of (2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate?
(2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate has a molecular weight of 455.88 g/mol, XLogP of 1.69, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-nitrophenyl)methyl 2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 2976752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).