N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide

C10H13ClN2O5S — CID 106441904

IUPACN-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O5S/c1-12(6-5-11)19(16,17)8-3-4-10(18-2)9(7-8)13(14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyMRZPKNJWIRORFP-UHFFFAOYSA-N
MW308.74 g/mol
LogP1.46
Rot. Bonds6

About N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide

N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide (PubChem CID 106441904) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
PubChem CID106441904
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC NameN-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)CCCl)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13ClN2O5S/c1-12(6-5-11)19(16,17)8-3-4-10(18-2)9(7-8)13(14)15/h3-4,7H,5-6H2,1-2H3
InChIKeyMRZPKNJWIRORFP-UHFFFAOYSA-N
XLogP1.46
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.74
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 26949005
N-(2-hydroxypropyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide
CID 62333715
4-methoxy-N-methyl-3-nitro-N-(3,4,5-trimethoxyphenyl)benzenesulfonamide
CID 22344731
2-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
N-cyclopropyl-N-ethyl-4-methoxy-3-nitrobenzenesulfonamide
CID 24679110
N-[(4,5-dimethoxy-2-methylphenyl)methyl]-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 8778170
N-[4-(diethylsulfamoyl)phenyl]-4-methoxy-3-nitrobenzenesulfonamide
CID 5031227
4-methoxy-N-methyl-3-nitro-N-(2-oxo-2-piperazin-1-ylethyl)benzenesulfonamide;hydrochloride
CID 119967593
4-methoxy-N-methyl-3-nitro-N-[[1-(2,2,2-trifluoroethyl)imidazol-2-yl]methyl]benzenesulfonamide
CID 51135899
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
N-[4-[butyl(methyl)sulfamoyl]phenyl]-4-methoxy-3-nitrobenzamide
CID 7948730
N,4-dimethoxy-3-nitrobenzenesulfonamide
CID 60700810

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide (CID 106441904) is N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)CCCl)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
The InChIKey is MRZPKNJWIRORFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-12(6-5-11)19(16,17)8-3-4-10(18-2)9(7-8)13(14)15/h3-4,7H,5-6H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide?
N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide has a molecular weight of 308.74 g/mol, XLogP of 1.46, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-methoxy-N-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 106441904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).