(2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate

C18H18ClN3O8S — CID 19616158

IUPAC(2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate
SMILESCOc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O8S/c1-29-13-6-7-16(15(8-13)22(25)26)31(27,28)21-9-17(23)20-10-18(24)30-11-12-4-2-3-5-14(12)19/h2-8,21H,9-11H2,1H3,(H,20,23)
InChIKeyLTNLDLZQRXFFDR-UHFFFAOYSA-N
MW471.88 g/mol
LogP1.39
Rot. Bonds10

About (2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate

(2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate (PubChem CID 19616158) has the molecular formula C18H18ClN3O8S and a molecular weight of 471.88 g/mol. Its IUPAC name is (2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate.

Molecular Properties

Compound Name(2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate
PubChem CID19616158
Molecular FormulaC18H18ClN3O8S
Molecular Weight471.88 g/mol
Exact Mass471.05
IUPAC Name(2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate
SMILESCOc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C18H18ClN3O8S/c1-29-13-6-7-16(15(8-13)22(25)26)31(27,28)21-9-17(23)20-10-18(24)30-11-12-4-2-3-5-14(12)19/h2-8,21H,9-11H2,1H3,(H,20,23)
InChIKeyLTNLDLZQRXFFDR-UHFFFAOYSA-N
XLogP1.39
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.88
LogP ≤ 51.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate?
The IUPAC name of (2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate (CID 19616158) is (2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate.
What is the SMILES notation for (2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate?
The canonical SMILES for (2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate is COc1ccc(S(=O)(=O)NCC(=O)NCC(=O)OCc2ccccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of (2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate?
The InChIKey is LTNLDLZQRXFFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O8S/c1-29-13-6-7-16(15(8-13)22(25)26)31(27,28)21-9-17(23)20-10-18(24)30-11-12-4-2-3-5-14(12)19/h2-8,21H,9-11H2,1H3,(H,20,23).
What are the key properties of (2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate?
(2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate has a molecular weight of 471.88 g/mol, XLogP of 1.39, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chlorophenyl)methyl 2-[[2-[(4-methoxy-2-nitrophenyl)sulfonylamino]acetyl]amino]acetate is sourced from PubChem (CID 19616158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).