1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone

C17H18ClNO3S — CID 133462762

IUPAC1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H18ClNO3S/c1-12(20)14-5-8-17(23(2,21)22)16(11-14)19-10-9-13-3-6-15(18)7-4-13/h3-8,11,19H,9-10H2,1-2H3
InChIKeyUPMMGVXURQEFTR-UHFFFAOYSA-N
MW351.86 g/mol
LogP3.60
Rot. Bonds6

About 1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone

1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone (PubChem CID 133462762) has the molecular formula C17H18ClNO3S and a molecular weight of 351.86 g/mol. Its IUPAC name is 1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone.

Molecular Properties

Compound Name1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone
PubChem CID133462762
Molecular FormulaC17H18ClNO3S
Molecular Weight351.86 g/mol
Exact Mass351.07
IUPAC Name1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone
SMILESCC(=O)c1ccc(S(C)(=O)=O)c(NCCc2ccc(Cl)cc2)c1
InChIInChI=1S/C17H18ClNO3S/c1-12(20)14-5-8-17(23(2,21)22)16(11-14)19-10-9-13-3-6-15(18)7-4-13/h3-8,11,19H,9-10H2,1-2H3
InChIKeyUPMMGVXURQEFTR-UHFFFAOYSA-N
XLogP3.60
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.86
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-acetamido-N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylbenzamide
CID 3451187
N-(5-chloro-2-methylsulfonylphenyl)acetamide
CID 67747671
1-[3-(furan-2-ylmethylamino)-4-methylsulfonylphenyl]ethanone
CID 133462511
4-[2-(2-methylsulfonylanilino)ethyl]phenol
CID 61237844
1-[3-amino-4-(2-phenylethylamino)phenyl]ethanone
CID 96664330
N-(4-acetylphenyl)-5-[2-(4-chlorophenyl)ethylamino]pyridine-3-carboxamide
CID 109237870
1-(3-hydroxy-4-methylsulfonylphenyl)ethanone
CID 47003472
2-(4-acetyl-2-methoxyphenoxy)-N-[2-(4-chlorophenyl)ethyl]acetamide
CID 2709028
N'-(3-acetylphenyl)-N-[2-(4-chlorophenyl)ethyl]oxamide
CID 108985815
2-methylsulfonyl-N-(2-phenylethyl)aniline
CID 43388007
N-[4-acetyl-2-(4-chlorophenoxy)phenyl]methanesulfonamide
CID 10246598
N-[2-(4-chlorophenyl)ethyl]-4-(methanesulfonamido)benzamide
CID 42064223

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone?
The IUPAC name of 1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone (CID 133462762) is 1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone.
What is the SMILES notation for 1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone?
The canonical SMILES for 1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone is CC(=O)c1ccc(S(C)(=O)=O)c(NCCc2ccc(Cl)cc2)c1.
What is the InChIKey of 1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone?
The InChIKey is UPMMGVXURQEFTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO3S/c1-12(20)14-5-8-17(23(2,21)22)16(11-14)19-10-9-13-3-6-15(18)7-4-13/h3-8,11,19H,9-10H2,1-2H3.
What are the key properties of 1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone?
1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone has a molecular weight of 351.86 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(4-chlorophenyl)ethylamino]-4-methylsulfonylphenyl]ethanone is sourced from PubChem (CID 133462762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).