N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide

C14H12Cl2N2O4S — CID 112769113

IUPACN-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(Cc1cccc(Cl)c1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12Cl2N2O4S/c1-17(9-10-4-2-7-13(15)14(10)16)23(21,22)12-6-3-5-11(8-12)18(19)20/h2-8H,9H2,1H3
InChIKeyDAKZVZYECYWMBD-UHFFFAOYSA-N
MW375.23 g/mol
LogP3.72
Rot. Bonds5

About N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide

N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 112769113) has the molecular formula C14H12Cl2N2O4S and a molecular weight of 375.23 g/mol. Its IUPAC name is N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
PubChem CID112769113
Molecular FormulaC14H12Cl2N2O4S
Molecular Weight375.23 g/mol
Exact Mass373.99
IUPAC NameN-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide
SMILESCN(Cc1cccc(Cl)c1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C14H12Cl2N2O4S/c1-17(9-10-4-2-7-13(15)14(10)16)23(21,22)12-6-3-5-11(8-12)18(19)20/h2-8H,9H2,1H3
InChIKeyDAKZVZYECYWMBD-UHFFFAOYSA-N
XLogP3.72
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.23
LogP ≤ 53.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Related Compounds

N-[(2,3-dichlorophenyl)methyl]-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 39621487
N-[(2,3-dichlorophenyl)methyl]-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 35302707
3-amino-N-[(2-chlorophenyl)methyl]-N-methylbenzenesulfonamide
CID 61105167
N,4-dimethyl-N-[(3-nitrophenyl)methyl]benzenesulfonamide
CID 8891186
N-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
N-methyl-3-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 110733501
N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 99841938
N-(2-chloro-4-methylphenyl)-2-[methyl-(3-nitrophenyl)sulfonylamino]acetamide
CID 112788630
3-chloro-N-[(2-chlorophenyl)methyl]-4-methoxy-N-methylbenzenesulfonamide
CID 37497114
3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107028
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
3-chloro-N-methyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 4796698

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide (CID 112769113) is N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide is CN(Cc1cccc(Cl)c1Cl)S(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is DAKZVZYECYWMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O4S/c1-17(9-10-4-2-7-13(15)14(10)16)23(21,22)12-6-3-5-11(8-12)18(19)20/h2-8H,9H2,1H3.
What are the key properties of N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide?
N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 375.23 g/mol, XLogP of 3.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dichlorophenyl)methyl]-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 112769113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).