4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide

C19H24BrNO4S — CID 1300823

IUPAC4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H24BrNO4S/c1-19(2,3)14-4-8-17(9-5-14)25-13-16(22)12-21-26(23,24)18-10-6-15(20)7-11-18/h4-11,16,21-22H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyDJMZEXLWKNZQDI-INIZCTEOSA-N
MW442.38 g/mol
LogP3.46
Rot. Bonds7

About 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide

4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide (PubChem CID 1300823) has the molecular formula C19H24BrNO4S and a molecular weight of 442.38 g/mol. Its IUPAC name is 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide
PubChem CID1300823
Molecular FormulaC19H24BrNO4S
Molecular Weight442.38 g/mol
Exact Mass441.06
IUPAC Name4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide
SMILESCC(C)(C)c1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C19H24BrNO4S/c1-19(2,3)14-4-8-17(9-5-14)25-13-16(22)12-21-26(23,24)18-10-6-15(20)7-11-18/h4-11,16,21-22H,12-13H2,1-3H3/t16-/m0/s1
InChIKeyDJMZEXLWKNZQDI-INIZCTEOSA-N
XLogP3.46
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.38
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2R)-2-hydroxy-3-(4-methoxyphenoxy)propyl]benzenesulfonamide
CID 6930429
N-[(2R)-2-hydroxy-3-[4-(methylamino)phenoxy]propyl]-4-methylbenzenesulfonamide
CID 41476250
4-chloro-N-(2-hydroxy-3-phenoxypropyl)benzenesulfonamide
CID 166232814
4-tert-butyl-N-[4-[2-[[(2S)-2-hydroxy-3-(4-hydroxyphenoxy)propyl]amino]ethyl]phenyl]benzenesulfonamide
CID 59879605
1-(4-bromophenoxy)-3-(3,3-dimethylbutan-2-ylamino)propan-2-ol
CID 115627467
1-(4-bromophenoxy)-3-(2,3,3-trimethylbutylamino)propan-2-ol
CID 83143273
3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropanamide
CID 106276298
N-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-4-(2-oxopyrrolidin-1-yl)benzenesulfonamide
CID 51504925
4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]-N-methylbenzamide
CID 7318127
3-[[3-(4-bromophenoxy)-2-hydroxypropyl]amino]-2,2-dimethylpropan-1-ol
CID 115359902
1-(4-bromophenoxy)-3-(propan-2-ylamino)propan-2-ol chloride
CID 46863817
N-(2-aminopropyl)-4-tert-butylbenzenesulfonamide
CID 63733559

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide (CID 1300823) is 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide is CC(C)(C)c1ccc(OC[C@@H](O)CNS(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide?
The InChIKey is DJMZEXLWKNZQDI-INIZCTEOSA-N. The full InChI is InChI=1S/C19H24BrNO4S/c1-19(2,3)14-4-8-17(9-5-14)25-13-16(22)12-21-26(23,24)18-10-6-15(20)7-11-18/h4-11,16,21-22H,12-13H2,1-3H3/t16-/m0/s1.
What are the key properties of 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide?
4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide has a molecular weight of 442.38 g/mol, XLogP of 3.46, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2S)-3-(4-tert-butylphenoxy)-2-hydroxypropyl]benzenesulfonamide is sourced from PubChem (CID 1300823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).