N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide

C21H28BrNO4S2 — CID 11420680

IUPACN-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide
SMILESCCCC[C@H](O)[C@@H](Br)[C@H](C[S@@](=O)c1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28BrNO4S2/c1-3-4-10-20(24)21(22)19(15-28(25)17-8-6-5-7-9-17)23-29(26,27)18-13-11-16(2)12-14-18/h5-9,11-14,19-21,23-24H,3-4,10,15H2,1-2H3/t19-,20-,21-,28+/m0/s1
InChIKeyMXHCKWWYTBTWPK-MLWROCFZSA-N
MW502.50 g/mol
LogP3.76
Rot. Bonds11

About N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide

N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide (PubChem CID 11420680) has the molecular formula C21H28BrNO4S2 and a molecular weight of 502.50 g/mol. Its IUPAC name is N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide
PubChem CID11420680
Molecular FormulaC21H28BrNO4S2
Molecular Weight502.50 g/mol
Exact Mass501.06
IUPAC NameN-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide
SMILESCCCC[C@H](O)[C@@H](Br)[C@H](C[S@@](=O)c1ccccc1)NS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H28BrNO4S2/c1-3-4-10-20(24)21(22)19(15-28(25)17-8-6-5-7-9-17)23-29(26,27)18-13-11-16(2)12-14-18/h5-9,11-14,19-21,23-24H,3-4,10,15H2,1-2H3/t19-,20-,21-,28+/m0/s1
InChIKeyMXHCKWWYTBTWPK-MLWROCFZSA-N
XLogP3.76
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.50
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[(2S,3R,4S)-1-(benzenesulfinyl)-3-bromo-5-[tert-butyl(diphenyl)silyl]oxy-4-hydroxypentan-2-yl]-4-methylbenzenesulfonamide
CID 101338892
4-methyl-N-[(3R,4R)-3-(phenylmethoxymethyl)octan-4-yl]benzenesulfonamide
CID 11361692
N-[(2R)-2-hydroxyhexyl]-4-methylbenzenesulfonamide
CID 135005405
4-methyl-N-(3-methyl-1-phenylnonan-4-yl)benzenesulfonamide
CID 171485855
(2R,3S,4R)-3-methyl-1-(4-methylphenyl)sulfinyldecane-2,4-diol
CID 102414482
N-[(1S,2R)-2-ethenyl-1-phenylhexyl]-4-methylbenzenesulfonamide
CID 5461273
benzyl N-[(2S,3S,4R)-4-bromo-2-hydroxy-1-(4-methylphenyl)sulfinyldecan-3-yl]carbamate
CID 101478134
(2S)-2-[[(R)-(4-methylphenyl)sulfinyl]methyl]hexanenitrile
CID 11242137
N-(1-iodohexan-2-yl)-4-methylbenzenesulfonamide
CID 11245994
[(2R,3R,4R)-4-hydroxy-2-[(4-methylphenyl)sulfonylamino]-3-(trifluoromethylsulfonyloxy)octadecyl] trifluoromethanesulfonate
CID 11274143
N-[(3S,4R)-2,2-dimethyl-4-(phenylmethoxymethyl)octan-3-yl]-4-methylbenzenesulfonamide
CID 11475965
N-(1-aminohexan-2-yl)-4-methylbenzenesulfonamide;hydrochloride
CID 119992961

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide (CID 11420680) is N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide is CCCC[C@H](O)[C@@H](Br)[C@H](C[S@@](=O)c1ccccc1)NS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide?
The InChIKey is MXHCKWWYTBTWPK-MLWROCFZSA-N. The full InChI is InChI=1S/C21H28BrNO4S2/c1-3-4-10-20(24)21(22)19(15-28(25)17-8-6-5-7-9-17)23-29(26,27)18-13-11-16(2)12-14-18/h5-9,11-14,19-21,23-24H,3-4,10,15H2,1-2H3/t19-,20-,21-,28+/m0/s1.
What are the key properties of N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide?
N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide has a molecular weight of 502.50 g/mol, XLogP of 3.76, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3S,4S)-3-bromo-4-hydroxy-1-[(R)-phenylsulfinyl]octan-2-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 11420680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).