2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol

C16H18ClNO2S — CID 169101346

IUPAC2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol
SMILESCC(O)(CS(=O)c1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C16H18ClNO2S/c1-16(19,18-11-13-5-3-2-4-6-13)12-21(20)15-9-7-14(17)8-10-15/h2-10,18-19H,11-12H2,1H3
InChIKeyTYDNBKZIGJDQOB-UHFFFAOYSA-N
MW323.85 g/mol
LogP2.95
Rot. Bonds6

About 2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol

2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol (PubChem CID 169101346) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol.

Molecular Properties

Compound Name2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol
PubChem CID169101346
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol
SMILESCC(O)(CS(=O)c1ccc(Cl)cc1)NCc1ccccc1
InChIInChI=1S/C16H18ClNO2S/c1-16(19,18-11-13-5-3-2-4-6-13)12-21(20)15-9-7-14(17)8-10-15/h2-10,18-19H,11-12H2,1H3
InChIKeyTYDNBKZIGJDQOB-UHFFFAOYSA-N
XLogP2.95
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-1-(4-chlorophenyl)-2-methylpropan-2-amine
CID 134123288
(2R)-N-(4-chlorophenyl)-3-[(S)-(4-chlorophenyl)sulfinyl]-2-hydroxy-2-methylpropanamide
CID 40512925
2-(benzylamino)-2-(4-chlorophenyl)butan-1-ol
CID 61045994
3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643847
N-benzyl-6-[[(S)-(4-chlorophenyl)sulfinyl]methyl]-2-phenylpyrimidin-4-amine
CID 40822494
2-(benzylamino)-2-(3-chlorophenyl)propanamide
CID 60996285
1-[(4-chlorophenyl)methylamino]-2-methylpropan-2-ol
CID 60885282
2-methyl-2-[(4-methylsulfinylphenyl)methylamino]propan-1-ol
CID 71973291
2-[(4-chlorophenyl)methylamino]-3,3,3-trifluoro-2-methylpropanoic acid
CID 79790760
2-[(S)-(4-chlorophenyl)sulfinyl]acetic acid
CID 13092891
N-benzyl-4-chloroaniline chloride
CID 45109713
3-(3-chlorophenyl)sulfinyl-2,2-dimethylpropanoic acid
CID 79620487

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol?
The IUPAC name of 2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol (CID 169101346) is 2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol.
What is the SMILES notation for 2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol?
The canonical SMILES for 2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol is CC(O)(CS(=O)c1ccc(Cl)cc1)NCc1ccccc1.
What is the InChIKey of 2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol?
The InChIKey is TYDNBKZIGJDQOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c1-16(19,18-11-13-5-3-2-4-6-13)12-21(20)15-9-7-14(17)8-10-15/h2-10,18-19H,11-12H2,1H3.
What are the key properties of 2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol?
2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol has a molecular weight of 323.85 g/mol, XLogP of 2.95, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)-1-(4-chlorophenyl)sulfinylpropan-2-ol is sourced from PubChem (CID 169101346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).