3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride

C13H22BrClN2O3S — CID 120664517

IUPAC3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride
SMILESCCN[C@H](C)CNS(=O)(=O)c1ccc(OCC)c(Br)c1.Cl
InChIInChI=1S/C13H21BrN2O3S.ClH/c1-4-15-10(3)9-16-20(17,18)11-6-7-13(19-5-2)12(14)8-11;/h6-8,10,15-16H,4-5,9H2,1-3H3;1H/t10-;/m1./s1
InChIKeyBLAQTNCPFOFYAQ-HNCPQSOCSA-N
MW401.75 g/mol
LogP2.55
Rot. Bonds8

About 3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride

3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride (PubChem CID 120664517) has the molecular formula C13H22BrClN2O3S and a molecular weight of 401.75 g/mol. Its IUPAC name is 3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride.

Molecular Properties

Compound Name3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride
PubChem CID120664517
Molecular FormulaC13H22BrClN2O3S
Molecular Weight401.75 g/mol
Exact Mass400.02
IUPAC Name3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride
SMILESCCN[C@H](C)CNS(=O)(=O)c1ccc(OCC)c(Br)c1.Cl
InChIInChI=1S/C13H21BrN2O3S.ClH/c1-4-15-10(3)9-16-20(17,18)11-6-7-13(19-5-2)12(14)8-11;/h6-8,10,15-16H,4-5,9H2,1-3H3;1H/t10-;/m1./s1
InChIKeyBLAQTNCPFOFYAQ-HNCPQSOCSA-N
XLogP2.55
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.75
LogP ≤ 52.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-bromo-N-[(2R)-2-(ethylamino)propyl]-4-nitrobenzenesulfonamide;hydrochloride
CID 120664929
3-bromo-4-ethoxy-N-[2-(methylamino)ethyl]benzenesulfonamide
CID 119973197
N-[(2R)-2-(ethylamino)propyl]naphthalene-2-sulfonamide;hydrochloride
CID 120664537
N-[(2R)-2-(ethylamino)propyl]-4-fluorobenzenesulfonamide;hydrochloride
CID 120664997
4-bromo-3-ethoxy-N-ethylbenzenesulfonamide
CID 39845206
N-[(2R)-2-(ethylamino)propyl]-4-methyl-3-(trifluoromethyl)benzenesulfonamide
CID 120665056
3-bromo-4-ethoxy-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide;hydrochloride
CID 120721735
N-[(2R)-2-(ethylamino)propyl]-3-propan-2-ylbenzenesulfonamide;hydrochloride
CID 120664627
N-[(2R)-2-(ethylamino)propyl]-3-fluorobenzenesulfonamide;hydrochloride
CID 120664651
N-[(2R)-2-(ethylamino)propyl]-3-fluoro-4-(trifluoromethyl)benzenesulfonamide;hydrochloride
CID 120713890
N-[(2R)-2-(ethylamino)propyl]-4-methoxy-3-(4-methyl-2,5-dioxoimidazolidin-4-yl)benzenesulfonamide;hydrochloride
CID 120664813
N-(2-aminopropyl)-3-bromo-4-methoxybenzenesulfonamide
CID 63733775

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride?
The IUPAC name of 3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride (CID 120664517) is 3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride.
What is the SMILES notation for 3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride?
The canonical SMILES for 3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride is CCN[C@H](C)CNS(=O)(=O)c1ccc(OCC)c(Br)c1.Cl.
What is the InChIKey of 3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride?
The InChIKey is BLAQTNCPFOFYAQ-HNCPQSOCSA-N. The full InChI is InChI=1S/C13H21BrN2O3S.ClH/c1-4-15-10(3)9-16-20(17,18)11-6-7-13(19-5-2)12(14)8-11;/h6-8,10,15-16H,4-5,9H2,1-3H3;1H/t10-;/m1./s1.
What are the key properties of 3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride?
3-bromo-4-ethoxy-N-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride has a molecular weight of 401.75 g/mol, XLogP of 2.55, 8 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-[(2R)-2-(ethylamino)propyl]benzenesulfonamide;hydrochloride is sourced from PubChem (CID 120664517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).