3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine

C16H18ClNO2S — CID 114792851

IUPAC3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine
SMILESNCC(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H18ClNO2S/c17-16-8-6-13(7-9-16)11-21(19,20)12-15(10-18)14-4-2-1-3-5-14/h1-9,15H,10-12,18H2
InChIKeyACUNNQWNWUKCGM-UHFFFAOYSA-N
MW323.85 g/mol
LogP3.00
Rot. Bonds6

About 3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine

3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine (PubChem CID 114792851) has the molecular formula C16H18ClNO2S and a molecular weight of 323.85 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine
PubChem CID114792851
Molecular FormulaC16H18ClNO2S
Molecular Weight323.85 g/mol
Exact Mass323.07
IUPAC Name3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine
SMILESNCC(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1
InChIInChI=1S/C16H18ClNO2S/c17-16-8-6-13(7-9-16)11-21(19,20)12-15(10-18)14-4-2-1-3-5-14/h1-9,15H,10-12,18H2
InChIKeyACUNNQWNWUKCGM-UHFFFAOYSA-N
XLogP3.00
TPSA60.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.85
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-benzylsulfonyl-1-chloroethyl)-4-chlorobenzene
CID 86105400
potassium N-[[4-[(4-chlorophenyl)methylsulfonyl]-3-phenylbutanoyl]amino]carbamodithioate
CID 25148298
1-(4-chlorophenyl)-N-(2-phenylpropyl)methanesulfonamide
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2-[(4-chlorophenyl)methylsulfonyl]-1-(2-fluorophenyl)ethanol
CID 110905426
3-[(4-chlorophenyl)methylsulfonyl]-2-methylpropan-1-ol
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(2S)-1-benzylsulfonyl-3-[(4-chlorophenyl)methoxy]propan-2-ol
CID 27171385
1-(4-chlorophenyl)-4-[[4-(4-chlorophenyl)phenyl]methylsulfonylmethyl]benzene
CID 141025901
(2R)-2-(4-chlorophenyl)sulfonyl-2-phenylethanamine
CID 9161767
N-(2-amino-1,2-diphenylethyl)-1-(4-chlorophenyl)methanesulfonamide
CID 59537526
3-(4-chloro-3-fluorophenyl)-2-phenylpropan-1-amine
CID 114013903
1-(4-chlorophenyl)-N-[(1R)-3-methyl-1-phenylbutyl]methanesulfonamide
CID 92646316
1-chloro-4-[3-(4-methylphenyl)-2-phenylpropyl]benzene
CID 91287342

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine?
The IUPAC name of 3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine (CID 114792851) is 3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine.
What is the SMILES notation for 3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine?
The canonical SMILES for 3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine is NCC(CS(=O)(=O)Cc1ccc(Cl)cc1)c1ccccc1.
What is the InChIKey of 3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine?
The InChIKey is ACUNNQWNWUKCGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c17-16-8-6-13(7-9-16)11-21(19,20)12-15(10-18)14-4-2-1-3-5-14/h1-9,15H,10-12,18H2.
What are the key properties of 3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine?
3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine has a molecular weight of 323.85 g/mol, XLogP of 3.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methylsulfonyl]-2-phenylpropan-1-amine is sourced from PubChem (CID 114792851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).