N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide

C13H22N2O3S — CID 4790143

IUPACN-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCCN(C)C)cc1
InChIInChI=1S/C13H22N2O3S/c1-4-18-12-6-8-13(9-7-12)19(16,17)14-10-5-11-15(2)3/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyTXKGBPKGKDEOFW-UHFFFAOYSA-N
MW286.40 g/mol
LogP1.32
Rot. Bonds8

About N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide

N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide (PubChem CID 4790143) has the molecular formula C13H22N2O3S and a molecular weight of 286.40 g/mol. Its IUPAC name is N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide
PubChem CID4790143
Molecular FormulaC13H22N2O3S
Molecular Weight286.40 g/mol
Exact Mass286.14
IUPAC NameN-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCCN(C)C)cc1
InChIInChI=1S/C13H22N2O3S/c1-4-18-12-6-8-13(9-7-12)19(16,17)14-10-5-11-15(2)3/h6-9,14H,4-5,10-11H2,1-3H3
InChIKeyTXKGBPKGKDEOFW-UHFFFAOYSA-N
XLogP1.32
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.40
LogP ≤ 51.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(dimethylamino)ethyl]-4-ethoxybenzenesulfonamide
CID 7528966
4-ethoxy-N-(3-hydroxypropyl)benzenesulfonamide
CID 6460242
4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62657994
N-[6-[3-(dimethylamino)propylamino]pyridazin-3-yl]-4-ethoxybenzenesulfonamide
CID 113040198
4-ethoxy-N-(3-pyrrolidin-1-ium-1-ylpropyl)benzenesulfonamide
CID 8843143
4-cyclopentyloxy-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 110408180
4-butyl-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 19681719
6-[(4-ethoxyphenyl)sulfonylamino]hexanoic acid
CID 43237660
4-butoxy-N-pentylbenzenesulfonamide
CID 139844176
3-[(4-ethoxyphenyl)sulfonylamino]-N-methyl-N-propan-2-ylpropanamide
CID 78843826
N-[2-[tert-butyl(methylsulfonyl)amino]ethyl]-4-ethoxybenzenesulfonamide
CID 113068111
N-[2-(4-ethoxyphenoxy)ethyl]-4-methoxybenzenesulfonamide
CID 40753909

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide (CID 4790143) is N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCCN(C)C)cc1.
What is the InChIKey of N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide?
The InChIKey is TXKGBPKGKDEOFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O3S/c1-4-18-12-6-8-13(9-7-12)19(16,17)14-10-5-11-15(2)3/h6-9,14H,4-5,10-11H2,1-3H3.
What are the key properties of N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide?
N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide has a molecular weight of 286.40 g/mol, XLogP of 1.32, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)propyl]-4-ethoxybenzenesulfonamide is sourced from PubChem (CID 4790143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).