2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid

C16H16ClNO3S — CID 112540597

IUPAC2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid
SMILESO=C(O)CS(=O)(Cc1cccc(Cl)c1)=NCc1ccccc1
InChIInChI=1S/C16H16ClNO3S/c17-15-8-4-7-14(9-15)11-22(21,12-16(19)20)18-10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,19,20)
InChIKeyJPQYUDIXOTYTLX-UHFFFAOYSA-N
MW337.83 g/mol
LogP3.59
Rot. Bonds6

About 2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid

2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid (PubChem CID 112540597) has the molecular formula C16H16ClNO3S and a molecular weight of 337.83 g/mol. Its IUPAC name is 2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid.

Molecular Properties

Compound Name2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid
PubChem CID112540597
Molecular FormulaC16H16ClNO3S
Molecular Weight337.83 g/mol
Exact Mass337.05
IUPAC Name2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid
SMILESO=C(O)CS(=O)(Cc1cccc(Cl)c1)=NCc1ccccc1
InChIInChI=1S/C16H16ClNO3S/c17-15-8-4-7-14(9-15)11-22(21,12-16(19)20)18-10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,19,20)
InChIKeyJPQYUDIXOTYTLX-UHFFFAOYSA-N
XLogP3.59
TPSA66.73 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.83
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetic acid
CID 112540592
(3-chlorophenyl)methanesulfonyl chloride
CID 2757802
2-[4-[(3-chlorophenyl)methylsulfonyl]phenyl]acetic acid
CID 43440403
2-[(3-chlorophenyl)methylsulfonyl]-N-methylacetamide
CID 47162178
2-[(3-chlorophenyl)methylsulfonyl]-N-phenyl-N-propan-2-ylacetamide
CID 55703716
N-chloro-1-(3-chlorophenyl)methanesulfonamide
CID 133063629
4-chloro-3-[(3-chlorophenyl)methylsulfonyl]benzoic acid
CID 43323776
2-chloro-3-(3-chlorophenyl)propanoic acid
CID 10867759
2-[S-[(3-chlorophenyl)methyl]-N-methylsulfonimidoyl]acetonitrile
CID 112540664
3-(3-chlorophenyl)-2-oxopropane-1-sulfonyl fluoride
CID 115046737
2-[[bis(3-chlorophenyl)-oxo-λ6-sulfanylidene]amino]acetic acid
CID 155190385
N-benzyl-2-[(3-chlorophenyl)methylsulfonylamino]-N-methylacetamide
CID 22300743

Frequently Asked Questions

What is the IUPAC name of 2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid?
The IUPAC name of 2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid (CID 112540597) is 2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid.
What is the SMILES notation for 2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid?
The canonical SMILES for 2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid is O=C(O)CS(=O)(Cc1cccc(Cl)c1)=NCc1ccccc1.
What is the InChIKey of 2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid?
The InChIKey is JPQYUDIXOTYTLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO3S/c17-15-8-4-7-14(9-15)11-22(21,12-16(19)20)18-10-13-5-2-1-3-6-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of 2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid?
2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid has a molecular weight of 337.83 g/mol, XLogP of 3.59, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-benzyl-S-[(3-chlorophenyl)methyl]sulfonimidoyl]acetic acid is sourced from PubChem (CID 112540597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).