N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide

C20H27NO5S2 — CID 97258097

IUPACN-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCC(C)(C)CN(C[C@@H](O)c1ccccc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H27NO5S2/c1-20(2,3)15-21(14-19(22)16-8-6-5-7-9-16)28(25,26)18-12-10-17(11-13-18)27(4,23)24/h5-13,19,22H,14-15H2,1-4H3/t19-/m1/s1
InChIKeyOKCQQZQQPMZHRY-LJQANCHMSA-N
MW425.57 g/mol
LogP2.86
Rot. Bonds7

About N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide

N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide (PubChem CID 97258097) has the molecular formula C20H27NO5S2 and a molecular weight of 425.57 g/mol. Its IUPAC name is N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide
PubChem CID97258097
Molecular FormulaC20H27NO5S2
Molecular Weight425.57 g/mol
Exact Mass425.13
IUPAC NameN-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide
SMILESCC(C)(C)CN(C[C@@H](O)c1ccccc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C20H27NO5S2/c1-20(2,3)15-21(14-19(22)16-8-6-5-7-9-16)28(25,26)18-12-10-17(11-13-18)27(4,23)24/h5-13,19,22H,14-15H2,1-4H3/t19-/m1/s1
InChIKeyOKCQQZQQPMZHRY-LJQANCHMSA-N
XLogP2.86
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.57
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-methylsulfonylphenyl)-2-phenylethanol
CID 19073233
N-(2-hydroxy-2-phenylethyl)-4-iodo-N-methylbenzenesulfonamide
CID 4982665
2-[ethyl(methyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 110899571
2-bromo-1-(4-methylsulfonylphenyl)ethanol
CID 13337385
2-(2-fluoro-N-methylanilino)-1-(4-methylsulfonylphenyl)ethanol
CID 110924112
1-(4-methylsulfonylphenyl)-3-phenylpropan-1-ol
CID 114979015
2-[bis(cyclopropylmethyl)amino]-1-(4-methylsulfonylphenyl)ethanol
CID 111382017
1-(4-methylsulfonylphenyl)-2-(1-phenylethylamino)ethanol
CID 110896898
N-[(3,4-dimethoxyphenyl)methyl]-N-(2-hydroxy-2-phenylethyl)-4-methylbenzenesulfonamide
CID 102598830
N-[(3,4-dimethoxyphenyl)methyl]-N-[(2R)-2-hydroxy-2-phenylethyl]-4-methylbenzenesulfonamide
CID 139041059
2-(4-methylsulfonylphenyl)-2-phenylethanol
CID 67638441
N-(2-hydroxy-2-phenylethyl)-N-(4-methylphenyl)sulfonylbenzamide
CID 102105772

Frequently Asked Questions

What is the IUPAC name of N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide?
The IUPAC name of N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide (CID 97258097) is N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide.
What is the SMILES notation for N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide?
The canonical SMILES for N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide is CC(C)(C)CN(C[C@@H](O)c1ccccc1)S(=O)(=O)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide?
The InChIKey is OKCQQZQQPMZHRY-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27NO5S2/c1-20(2,3)15-21(14-19(22)16-8-6-5-7-9-16)28(25,26)18-12-10-17(11-13-18)27(4,23)24/h5-13,19,22H,14-15H2,1-4H3/t19-/m1/s1.
What are the key properties of N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide?
N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide has a molecular weight of 425.57 g/mol, XLogP of 2.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-dimethylpropyl)-N-[(2S)-2-hydroxy-2-phenylethyl]-4-methylsulfonylbenzenesulfonamide is sourced from PubChem (CID 97258097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).