5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide

C13H20BrNO3S — CID 42065839

IUPAC5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide
SMILESCCCOc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)CC
InChIInChI=1S/C13H20BrNO3S/c1-4-8-18-12-7-6-11(14)9-13(12)19(16,17)15-10(3)5-2/h6-7,9-10,15H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyAZPJFLWFCPIKPN-JTQLQIEISA-N
MW350.28 g/mol
LogP3.31
Rot. Bonds7

About 5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide

5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide (PubChem CID 42065839) has the molecular formula C13H20BrNO3S and a molecular weight of 350.28 g/mol. Its IUPAC name is 5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide.

Molecular Properties

Compound Name5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide
PubChem CID42065839
Molecular FormulaC13H20BrNO3S
Molecular Weight350.28 g/mol
Exact Mass349.03
IUPAC Name5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide
SMILESCCCOc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)CC
InChIInChI=1S/C13H20BrNO3S/c1-4-8-18-12-7-6-11(14)9-13(12)19(16,17)15-10(3)5-2/h6-7,9-10,15H,4-5,8H2,1-3H3/t10-/m0/s1
InChIKeyAZPJFLWFCPIKPN-JTQLQIEISA-N
XLogP3.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.28
LogP ≤ 53.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide?
The IUPAC name of 5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide (CID 42065839) is 5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide.
What is the SMILES notation for 5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide?
The canonical SMILES for 5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide is CCCOc1ccc(Br)cc1S(=O)(=O)N[C@@H](C)CC.
What is the InChIKey of 5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide?
The InChIKey is AZPJFLWFCPIKPN-JTQLQIEISA-N. The full InChI is InChI=1S/C13H20BrNO3S/c1-4-8-18-12-7-6-11(14)9-13(12)19(16,17)15-10(3)5-2/h6-7,9-10,15H,4-5,8H2,1-3H3/t10-/m0/s1.
What are the key properties of 5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide?
5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide has a molecular weight of 350.28 g/mol, XLogP of 3.31, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-[(2S)-butan-2-yl]-2-propoxybenzenesulfonamide is sourced from PubChem (CID 42065839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).