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

C15H13ClN2O6S — CID 1101189

IUPAC(4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClN2O6S/c16-12-3-7-14(8-4-12)25(22,23)17-9-15(19)24-10-11-1-5-13(6-2-11)18(20)21/h1-8,17H,9-10H2
InChIKeyNFMRQNXDHKPVPB-UHFFFAOYSA-N
MW384.80 g/mol
LogP2.27
Rot. Bonds7

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

(4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate (PubChem CID 1101189) has the molecular formula C15H13ClN2O6S and a molecular weight of 384.80 g/mol. Its IUPAC name is (4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate.

Molecular Properties

Compound Name(4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate
PubChem CID1101189
Molecular FormulaC15H13ClN2O6S
Molecular Weight384.80 g/mol
Exact Mass384.02
IUPAC Name(4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate
SMILESO=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H13ClN2O6S/c16-12-3-7-14(8-4-12)25(22,23)17-9-15(19)24-10-11-1-5-13(6-2-11)18(20)21/h1-8,17H,9-10H2
InChIKeyNFMRQNXDHKPVPB-UHFFFAOYSA-N
XLogP2.27
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.80
LogP ≤ 52.27
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'}

Analyze (4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate?
The IUPAC name of (4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate (CID 1101189) is (4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate.
What is the SMILES notation for (4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate?
The canonical SMILES for (4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate is O=C(CNS(=O)(=O)c1ccc(Cl)cc1)OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate?
The InChIKey is NFMRQNXDHKPVPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2O6S/c16-12-3-7-14(8-4-12)25(22,23)17-9-15(19)24-10-11-1-5-13(6-2-11)18(20)21/h1-8,17H,9-10H2.
What are the key properties of (4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate?
(4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate has a molecular weight of 384.80 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)methyl 2-[(4-chlorophenyl)sulfonylamino]acetate is sourced from PubChem (CID 1101189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).