5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide

C15H17BrN2O3S — CID 40673071

IUPAC5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1cccnc1
InChIInChI=1S/C15H17BrN2O3S/c1-3-21-14-7-6-13(16)9-15(14)22(19,20)18-11(2)12-5-4-8-17-10-12/h4-11,18H,3H2,1-2H3/t11-/m0/s1
InChIKeyBCZXLCBYTNFHIN-NSHDSACASA-N
MW385.28 g/mol
LogP3.28
Rot. Bonds6

About 5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide

5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide (PubChem CID 40673071) has the molecular formula C15H17BrN2O3S and a molecular weight of 385.28 g/mol. Its IUPAC name is 5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide.

Molecular Properties

Compound Name5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
PubChem CID40673071
Molecular FormulaC15H17BrN2O3S
Molecular Weight385.28 g/mol
Exact Mass384.01
IUPAC Name5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
SMILESCCOc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1cccnc1
InChIInChI=1S/C15H17BrN2O3S/c1-3-21-14-7-6-13(16)9-15(14)22(19,20)18-11(2)12-5-4-8-17-10-12/h4-11,18H,3H2,1-2H3/t11-/m0/s1
InChIKeyBCZXLCBYTNFHIN-NSHDSACASA-N
XLogP3.28
TPSA68.29 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.28
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzhydryl-5-bromo-2-ethoxybenzenesulfonamide
CID 2386375
5-bromo-2-ethoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 40665032
N-[(1R)-1-(4-bromophenyl)ethyl]-5-chloro-2-ethoxybenzenesulfonamide
CID 28560519
3-bromo-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 47111104
N-[(5-bromo-2-ethoxyphenyl)-pyridin-3-ylmethyl]ethanamine
CID 43493541
2,4,5-trimethyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 71954745
2-fluoro-4,5-dimethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 35312001
2,4,5-trifluoro-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide
CID 95310179
5-bromo-2-ethoxy-N-(4-propan-2-ylphenyl)benzenesulfonamide
CID 7938973
5-bromo-2-propoxy-N-(pyridin-3-ylmethyl)benzenesulfonamide
CID 27266270
5-bromo-2-ethoxy-N-(1-hydroxypentan-3-yl)benzenesulfonamide
CID 115755202
3-amino-2,5-dimethyl-N-(1-pyridin-3-ylethyl)benzenesulfonamide
CID 79885270

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
The IUPAC name of 5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide (CID 40673071) is 5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide.
What is the SMILES notation for 5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
The canonical SMILES for 5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide is CCOc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)c1cccnc1.
What is the InChIKey of 5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
The InChIKey is BCZXLCBYTNFHIN-NSHDSACASA-N. The full InChI is InChI=1S/C15H17BrN2O3S/c1-3-21-14-7-6-13(16)9-15(14)22(19,20)18-11(2)12-5-4-8-17-10-12/h4-11,18H,3H2,1-2H3/t11-/m0/s1.
What are the key properties of 5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide?
5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide has a molecular weight of 385.28 g/mol, XLogP of 3.28, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-ethoxy-N-[(1S)-1-pyridin-3-ylethyl]benzenesulfonamide is sourced from PubChem (CID 40673071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).