2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide

C10H13ClN2O5S — CID 61045808

IUPAC2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H13ClN2O5S/c1-12(5-6-18-2)19(16,17)10-7-8(13(14)15)3-4-9(10)11/h3-4,7H,5-6H2,1-2H3
InChIKeyBHYFZMPLLWPKMC-UHFFFAOYSA-N
MW308.74 g/mol
LogP1.52
Rot. Bonds6

About 2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide

2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 61045808) has the molecular formula C10H13ClN2O5S and a molecular weight of 308.74 g/mol. Its IUPAC name is 2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
PubChem CID61045808
Molecular FormulaC10H13ClN2O5S
Molecular Weight308.74 g/mol
Exact Mass308.02
IUPAC Name2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
SMILESCOCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C10H13ClN2O5S/c1-12(5-6-18-2)19(16,17)10-7-8(13(14)15)3-4-9(10)11/h3-4,7H,5-6H2,1-2H3
InChIKeyBHYFZMPLLWPKMC-UHFFFAOYSA-N
XLogP1.52
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 ≤ 51.52
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

2-hydrazinyl-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
CID 61428525
N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
CID 114265138
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
CID 175573139
2-chloro-N-methyl-N-[(2-methylcyclopropyl)methyl]-5-nitrobenzenesulfonamide
CID 63866427
3-bromo-4-chloro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 106545645
N-(2-methoxyethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 47306069
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
2-chloro-N-(2-hydroxyethyl)-5-nitro-N-propylbenzenesulfonamide
CID 61045394
4-bromo-2-chloro-N-(2-methoxyethyl)-N-methylbenzenesulfonamide
CID 61060615
2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide
CID 59260852
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide (CID 61045808) is 2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide is COCCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is BHYFZMPLLWPKMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13ClN2O5S/c1-12(5-6-18-2)19(16,17)10-7-8(13(14)15)3-4-9(10)11/h3-4,7H,5-6H2,1-2H3.
What are the key properties of 2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide?
2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 308.74 g/mol, XLogP of 1.52, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 61045808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).