2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide

C14H12Cl2N2O5S — CID 99632511

IUPAC2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2cccc([N+](=O)[O-])c2)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl2N2O5S/c1-17(9-4-3-5-10(8-9)18(19)20)24(21,22)12-7-6-11(23-2)13(15)14(12)16/h3-8H,1-2H3
InChIKeyNBRUXKDUJSSWGN-UHFFFAOYSA-N
MW391.23 g/mol
LogP3.74
Rot. Bonds5

About 2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide

2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide (PubChem CID 99632511) has the molecular formula C14H12Cl2N2O5S and a molecular weight of 391.23 g/mol. Its IUPAC name is 2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide.

Molecular Properties

Compound Name2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide
PubChem CID99632511
Molecular FormulaC14H12Cl2N2O5S
Molecular Weight391.23 g/mol
Exact Mass389.98
IUPAC Name2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)c2cccc([N+](=O)[O-])c2)c(Cl)c1Cl
InChIInChI=1S/C14H12Cl2N2O5S/c1-17(9-4-3-5-10(8-9)18(19)20)24(21,22)12-7-6-11(23-2)13(15)14(12)16/h3-8H,1-2H3
InChIKeyNBRUXKDUJSSWGN-UHFFFAOYSA-N
XLogP3.74
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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-(3,4-dimethoxyphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 94919629
N-(3,4-dichlorophenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 100523584
3-chloro-N-(2-chloro-5-nitrophenyl)-4-methoxy-N-methylbenzenesulfonamide
CID 100514963
N-[(2,3-dichlorophenyl)methyl]-2-methoxy-N-methyl-4-nitrobenzenesulfonamide
CID 39621487
3-chloro-4-methoxy-N-(3-methoxyphenyl)-N-methylbenzenesulfonamide
CID 100511071
N-(3-chloro-4-methylphenyl)-N-methyl-3-nitrobenzenesulfonamide
CID 99841938
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866
N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
CID 60604235
N-methyl-5-nitro-N-(3,4,5-trimethoxyphenyl)-1H-indole-3-sulfonamide
CID 90799743
2,3-dichloro-N-cyclopentyl-4-methoxy-N-methylbenzenesulfonamide
CID 30387821

Frequently Asked Questions

What is the IUPAC name of 2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide?
The IUPAC name of 2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide (CID 99632511) is 2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide.
What is the SMILES notation for 2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide?
The canonical SMILES for 2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide is COc1ccc(S(=O)(=O)N(C)c2cccc([N+](=O)[O-])c2)c(Cl)c1Cl.
What is the InChIKey of 2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide?
The InChIKey is NBRUXKDUJSSWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O5S/c1-17(9-4-3-5-10(8-9)18(19)20)24(21,22)12-7-6-11(23-2)13(15)14(12)16/h3-8H,1-2H3.
What are the key properties of 2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide?
2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide has a molecular weight of 391.23 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dichloro-4-methoxy-N-methyl-N-(3-nitrophenyl)benzenesulfonamide is sourced from PubChem (CID 99632511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).