2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide

C17H19Cl2N3O5S — CID 59260852

IUPAC2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide
SMILESCN(C)CCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H19Cl2N3O5S/c1-20(2)6-7-21(3)28(25,26)17-11-14(22(23)24)4-5-16(17)27-15-9-12(18)8-13(19)10-15/h4-5,8-11H,6-7H2,1-3H3
InChIKeyUGOXQWJFXKALGA-UHFFFAOYSA-N
MW448.33 g/mol
LogP3.88
Rot. Bonds8

About 2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide

2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 59260852) has the molecular formula C17H19Cl2N3O5S and a molecular weight of 448.33 g/mol. Its IUPAC name is 2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide
PubChem CID59260852
Molecular FormulaC17H19Cl2N3O5S
Molecular Weight448.33 g/mol
Exact Mass447.04
IUPAC Name2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide
SMILESCN(C)CCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H19Cl2N3O5S/c1-20(2)6-7-21(3)28(25,26)17-11-14(22(23)24)4-5-16(17)27-15-9-12(18)8-13(19)10-15/h4-5,8-11H,6-7H2,1-3H3
InChIKeyUGOXQWJFXKALGA-UHFFFAOYSA-N
XLogP3.88
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.33
LogP ≤ 53.88
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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Related Compounds

N-(2-hydroxyethyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide
CID 15590967
[2-(3,5-dichlorophenoxy)-5-nitrophenyl]methanol
CID 43622036
2-chloro-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
CID 61045808
N-[2-(dimethylamino)ethyl]-2-methoxy-5-nitro-N-phenylbenzenesulfonamide
CID 60604235
N-but-3-enyl-2-chloro-N-methyl-5-nitrobenzenesulfonamide
CID 114265138
3-[4-[2-(3,5-dichlorophenoxy)-5-nitrophenyl]sulfonylpiperazin-1-yl]propanoic acid
CID 59260893
methyl 2-[(2-methoxy-5-nitrophenyl)sulfonyl-methylamino]acetate
CID 43408385
2-(4-ethoxyphenoxy)-5-nitrobenzenesulfonamide
CID 16756875
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
2-chloro-N-[(2,4-dimethoxyphenyl)methyl]-N-methyl-5-nitrobenzenesulfonamide
CID 175573139
N-(3-amino-2,2-dimethylpropyl)-2-methoxy-N-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 119991442
2-hydrazinyl-N-(2-methoxyethyl)-N-methyl-5-nitrobenzenesulfonamide
CID 61428525

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide (CID 59260852) is 2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide is CN(C)CCN(C)S(=O)(=O)c1cc([N+](=O)[O-])ccc1Oc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is UGOXQWJFXKALGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O5S/c1-20(2)6-7-21(3)28(25,26)17-11-14(22(23)24)4-5-16(17)27-15-9-12(18)8-13(19)10-15/h4-5,8-11H,6-7H2,1-3H3.
What are the key properties of 2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide?
2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 448.33 g/mol, XLogP of 3.88, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichlorophenoxy)-N-[2-(dimethylamino)ethyl]-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 59260852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).