2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide

C18H20ClN3O6S — CID 2943503

IUPAC2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20ClN3O6S/c1-12-5-7-14(10-15(12)22(24)25)29(26,27)21(11-18(23)20(2)3)16-9-13(19)6-8-17(16)28-4/h5-10H,11H2,1-4H3
InChIKeyUEVIDHGNWOQJRE-UHFFFAOYSA-N
MW441.89 g/mol
LogP2.85
Rot. Bonds7

About 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide

2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide (PubChem CID 2943503) has the molecular formula C18H20ClN3O6S and a molecular weight of 441.89 g/mol. Its IUPAC name is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide
PubChem CID2943503
Molecular FormulaC18H20ClN3O6S
Molecular Weight441.89 g/mol
Exact Mass441.08
IUPAC Name2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C18H20ClN3O6S/c1-12-5-7-14(10-15(12)22(24)25)29(26,27)21(11-18(23)20(2)3)16-9-13(19)6-8-17(16)28-4/h5-10H,11H2,1-4H3
InChIKeyUEVIDHGNWOQJRE-UHFFFAOYSA-N
XLogP2.85
TPSA110.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.89
LogP ≤ 52.85
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide?
The IUPAC name of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide (CID 2943503) is 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide.
What is the SMILES notation for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide?
The canonical SMILES for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide is COc1ccc(Cl)cc1N(CC(=O)N(C)C)S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide?
The InChIKey is UEVIDHGNWOQJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O6S/c1-12-5-7-14(10-15(12)22(24)25)29(26,27)21(11-18(23)20(2)3)16-9-13(19)6-8-17(16)28-4/h5-10H,11H2,1-4H3.
What are the key properties of 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide?
2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide has a molecular weight of 441.89 g/mol, XLogP of 2.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloro-2-methoxy-N-(4-methyl-3-nitrophenyl)sulfonylanilino)-N,N-dimethylacetamide is sourced from PubChem (CID 2943503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).