4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide

C20H26BrFN2O4S — CID 142614107

IUPAC4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
SMILESCc1ccc(OC[C@@H](O)CNC(C)(C)Cc2ccc(S(N)(=O)=O)cc2F)c(Br)c1
InChIInChI=1S/C20H26BrFN2O4S/c1-13-4-7-19(17(21)8-13)28-12-15(25)11-24-20(2,3)10-14-5-6-16(9-18(14)22)29(23,26)27/h4-9,15,24-25H,10-12H2,1-3H3,(H2,23,26,27)/t15-/m0/s1
InChIKeyKRZNYTNABVLBNL-HNNXBMFYSA-N
MW489.41 g/mol
LogP2.89
Rot. Bonds9

About 4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide

4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide (PubChem CID 142614107) has the molecular formula C20H26BrFN2O4S and a molecular weight of 489.41 g/mol. Its IUPAC name is 4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide.

Molecular Properties

Compound Name4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
PubChem CID142614107
Molecular FormulaC20H26BrFN2O4S
Molecular Weight489.41 g/mol
Exact Mass488.08
IUPAC Name4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
SMILESCc1ccc(OC[C@@H](O)CNC(C)(C)Cc2ccc(S(N)(=O)=O)cc2F)c(Br)c1
InChIInChI=1S/C20H26BrFN2O4S/c1-13-4-7-19(17(21)8-13)28-12-15(25)11-24-20(2,3)10-14-5-6-16(9-18(14)22)29(23,26)27/h4-9,15,24-25H,10-12H2,1-3H3,(H2,23,26,27)/t15-/m0/s1
InChIKeyKRZNYTNABVLBNL-HNNXBMFYSA-N
XLogP2.89
TPSA101.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.41
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

4-[2-[[(2S)-3-(2-cyano-3-ethylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide
CID 142614301
4-[3-[[(2S)-3-(2-cyano-5-methylphenoxy)-2-hydroxypropyl]amino]propyl]-3-fluorobenzenesulfonamide
CID 142614395
1-(2-bromo-4-methylphenoxy)-3-[2-[methyl(propan-2-yl)amino]ethylamino]propan-2-ol
CID 62640849
(2R)-1-amino-3-(2-bromo-4-methylphenoxy)propan-2-ol
CID 28602583
methyl 2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]propanoate
CID 61499795
(2S)-1-(2,4-dimethylphenoxy)-3-(2,4,4-trimethylpentan-2-ylamino)propan-2-ol
CID 7013004
N-[3-bromo-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]-4-methylbenzenesulfonamide;oxalic acid
CID 163467323
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-3-methylbutan-1-ol
CID 79250467
1-(2-bromo-4-methylphenoxy)-3-(butan-2-ylamino)propan-2-ol
CID 60633111
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-methylacetamide
CID 60901590
1-(2-bromo-4-methylphenoxy)-3-(dicyclopropylmethylamino)propan-2-ol
CID 60713214
2-[[3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-N-ethylacetamide
CID 60909211

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
The IUPAC name of 4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide (CID 142614107) is 4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide.
What is the SMILES notation for 4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
The canonical SMILES for 4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide is Cc1ccc(OC[C@@H](O)CNC(C)(C)Cc2ccc(S(N)(=O)=O)cc2F)c(Br)c1.
What is the InChIKey of 4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
The InChIKey is KRZNYTNABVLBNL-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H26BrFN2O4S/c1-13-4-7-19(17(21)8-13)28-12-15(25)11-24-20(2,3)10-14-5-6-16(9-18(14)22)29(23,26)27/h4-9,15,24-25H,10-12H2,1-3H3,(H2,23,26,27)/t15-/m0/s1.
What are the key properties of 4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide?
4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide has a molecular weight of 489.41 g/mol, XLogP of 2.89, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[(2S)-3-(2-bromo-4-methylphenoxy)-2-hydroxypropyl]amino]-2-methylpropyl]-3-fluorobenzenesulfonamide is sourced from PubChem (CID 142614107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).