2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol

C21H21NO3S — CID 76673609

IUPAC2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol
SMILESO=S(=O)(c1ccccc1)c1ccc(CNCC(O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO3S/c23-21(18-7-3-1-4-8-18)16-22-15-17-11-13-20(14-12-17)26(24,25)19-9-5-2-6-10-19/h1-14,21-23H,15-16H2
InChIKeyHOXXIERCSHZEQO-UHFFFAOYSA-N
MW367.47 g/mol
LogP3.34
Rot. Bonds7

About 2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol

2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol (PubChem CID 76673609) has the molecular formula C21H21NO3S and a molecular weight of 367.47 g/mol. Its IUPAC name is 2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol.

Molecular Properties

Compound Name2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol
PubChem CID76673609
Molecular FormulaC21H21NO3S
Molecular Weight367.47 g/mol
Exact Mass367.12
IUPAC Name2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol
SMILESO=S(=O)(c1ccccc1)c1ccc(CNCC(O)c2ccccc2)cc1
InChIInChI=1S/C21H21NO3S/c23-21(18-7-3-1-4-8-18)16-22-15-17-11-13-20(14-12-17)26(24,25)19-9-5-2-6-10-19/h1-14,21-23H,15-16H2
InChIKeyHOXXIERCSHZEQO-UHFFFAOYSA-N
XLogP3.34
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.47
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-iodophenyl)methylamino]-1-phenylethanol
CID 65479403
(1R)-2-[(4-fluorophenyl)methylamino]-1-phenylethanol
CID 6926807
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] benzenesulfonate
CID 90688320
1-(4-methylsulfonylphenyl)-2-[(4-propan-2-ylphenyl)methylamino]ethanol
CID 166178913
2-(benzylamino)-1-(4-phenylphenyl)ethanol
CID 12526842
(1R)-2-[[(2R)-2-hydroxy-2-phenylethyl]amino]-1-phenylethanol
CID 902475
4-ethyl-N-[(2S)-2-hydroxy-2-phenylethyl]benzenesulfonamide
CID 6930626
[4-[2-(benzylamino)-1-hydroxyethyl]phenyl] methanesulfonate
CID 91353118
2-(benzylamino)-1-(4-propan-2-ylphenyl)ethanol
CID 60897047
2-[(3,4-dichlorophenyl)methylamino]-1-phenylethanol
CID 2978838
2-[(3,4-dibromophenyl)methylamino]-1-phenylethanol
CID 115692952
2-[(4-ethoxyphenyl)methylamino]-1-phenylethanol;hydrochloride
CID 6461573

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol?
The IUPAC name of 2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol (CID 76673609) is 2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol.
What is the SMILES notation for 2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol?
The canonical SMILES for 2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol is O=S(=O)(c1ccccc1)c1ccc(CNCC(O)c2ccccc2)cc1.
What is the InChIKey of 2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol?
The InChIKey is HOXXIERCSHZEQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO3S/c23-21(18-7-3-1-4-8-18)16-22-15-17-11-13-20(14-12-17)26(24,25)19-9-5-2-6-10-19/h1-14,21-23H,15-16H2.
What are the key properties of 2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol?
2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol has a molecular weight of 367.47 g/mol, XLogP of 3.34, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(benzenesulfonyl)phenyl]methylamino]-1-phenylethanol is sourced from PubChem (CID 76673609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).