3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide

C11H17BrN2O3S — CID 119973197

IUPAC3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCNC)cc1Br
InChIInChI=1S/C11H17BrN2O3S/c1-3-17-11-5-4-9(8-10(11)12)18(15,16)14-7-6-13-2/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyCDAVWKYAQSVHRT-UHFFFAOYSA-N
MW337.24 g/mol
LogP1.35
Rot. Bonds7

About 3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide

3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide (PubChem CID 119973197) has the molecular formula C11H17BrN2O3S and a molecular weight of 337.24 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
PubChem CID119973197
Molecular FormulaC11H17BrN2O3S
Molecular Weight337.24 g/mol
Exact Mass336.01
IUPAC Name3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
SMILESCCOc1ccc(S(=O)(=O)NCCNC)cc1Br
InChIInChI=1S/C11H17BrN2O3S/c1-3-17-11-5-4-9(8-10(11)12)18(15,16)14-7-6-13-2/h4-5,8,13-14H,3,6-7H2,1-2H3
InChIKeyCDAVWKYAQSVHRT-UHFFFAOYSA-N
XLogP1.35
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.24
LogP ≤ 51.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 62657994
4-bromo-3-ethoxy-N-propylbenzenesulfonamide
CID 6473509
3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride
CID 120664517
4-bromo-3-ethoxy-N-ethylbenzenesulfonamide
CID 39845206
3-bromo-4-ethoxy-N-(2-pyrrolidin-3-ylethyl)benzenesulfonamide;hydrochloride
CID 119977238
N-butyl-3,4-diethoxybenzenesulfonamide
CID 40747179
4-bromo-3-fluoro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119973263
3-bromo-N-[(2S)-2-cyanobutan-2-yl]-4-ethoxybenzenesulfonamide
CID 97243604
N-(1-amino-2-methylpropan-2-yl)-3-bromo-4-ethoxybenzenesulfonamide;hydrochloride
CID 119975663
3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721735
3-bromo-4-methoxy-N-(2-methoxyethyl)benzenesulfonamide
CID 2880554
N-(3-aminopropyl)-3,4-diethoxybenzenesulfonamide;hydrochloride
CID 119962102

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide?
The IUPAC name of 3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide (CID 119973197) is 3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide is CCOc1ccc(S(=O)(=O)NCCNC)cc1Br.
What is the InChIKey of 3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide?
The InChIKey is CDAVWKYAQSVHRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2O3S/c1-3-17-11-5-4-9(8-10(11)12)18(15,16)14-7-6-13-2/h4-5,8,13-14H,3,6-7H2,1-2H3.
What are the key properties of 3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide?
3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide has a molecular weight of 337.24 g/mol, XLogP of 1.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide is sourced from PubChem (CID 119973197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).