3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide

C12H20N2O4S — CID 55234253

IUPAC3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide
SMILESCCCOCCOc1ccc(S(=O)(=O)NC)cc1N
InChIInChI=1S/C12H20N2O4S/c1-3-6-17-7-8-18-12-5-4-10(9-11(12)13)19(15,16)14-2/h4-5,9,14H,3,6-8,13H2,1-2H3
InChIKeyJPOIUBOGXWAZBL-UHFFFAOYSA-N
MW288.37 g/mol
LogP0.98
Rot. Bonds8

About 3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide

3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide (PubChem CID 55234253) has the molecular formula C12H20N2O4S and a molecular weight of 288.37 g/mol. Its IUPAC name is 3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide
PubChem CID55234253
Molecular FormulaC12H20N2O4S
Molecular Weight288.37 g/mol
Exact Mass288.11
IUPAC Name3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide
SMILESCCCOCCOc1ccc(S(=O)(=O)NC)cc1N
InChIInChI=1S/C12H20N2O4S/c1-3-6-17-7-8-18-12-5-4-10(9-11(12)13)19(15,16)14-2/h4-5,9,14H,3,6-8,13H2,1-2H3
InChIKeyJPOIUBOGXWAZBL-UHFFFAOYSA-N
XLogP0.98
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-amino-4-[2-(2-methoxyethoxy)ethoxy]-N-methylbenzenesulfonamide
CID 104559947
3-amino-4-butoxy-N-methylbenzenesulfonamide
CID 43449328
3-amino-N-methyl-4-[2-(2-methylpropoxy)ethoxy]benzenesulfonamide
CID 106446796
3-amino-4-(3-methoxypropoxy)-N-methylbenzenesulfonamide
CID 54936668
4-amino-N-ethyl-3-(2-propoxyethoxy)benzenesulfonamide
CID 82900824
4-amino-3-(2-propoxyethoxy)benzenesulfonamide
CID 82898491
3-amino-N-methyl-4-(2,2,2-trifluoroethoxy)benzenesulfonamide
CID 43382810
3-amino-4-(2-propoxyethoxy)benzamide
CID 63684317
4-amino-N-methyl-3-(2-propan-2-yloxyethoxy)benzenesulfonamide
CID 82901458
3-amino-4-(2-ethoxyethoxy)-N,N-dimethylbenzenesulfonamide
CID 43341134
3-amino-4-hydroxy-N-(3-propoxypropyl)benzenesulfonamide
CID 82941344
3-chloro-4-(2-propoxyethoxy)benzenesulfonyl chloride
CID 106450996

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide (CID 55234253) is 3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide is CCCOCCOc1ccc(S(=O)(=O)NC)cc1N.
What is the InChIKey of 3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide?
The InChIKey is JPOIUBOGXWAZBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2O4S/c1-3-6-17-7-8-18-12-5-4-10(9-11(12)13)19(15,16)14-2/h4-5,9,14H,3,6-8,13H2,1-2H3.
What are the key properties of 3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide?
3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide has a molecular weight of 288.37 g/mol, XLogP of 0.98, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-4-(2-propoxyethoxy)benzenesulfonamide is sourced from PubChem (CID 55234253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).