2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid

C16H16ClNO4S — CID 978667

IUPAC2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO4S/c1-12-2-4-13(5-3-12)10-18(11-16(19)20)23(21,22)15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyVIIFDWILKLMFFC-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.92
Rot. Bonds6

About 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid

2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid (PubChem CID 978667) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
PubChem CID978667
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid
SMILESCc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C16H16ClNO4S/c1-12-2-4-13(5-3-12)10-18(11-16(19)20)23(21,22)15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3,(H,19,20)
InChIKeyVIIFDWILKLMFFC-UHFFFAOYSA-N
XLogP2.92
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid (CID 978667) is 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid is Cc1ccc(CN(CC(=O)O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
The InChIKey is VIIFDWILKLMFFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c1-12-2-4-13(5-3-12)10-18(11-16(19)20)23(21,22)15-8-6-14(17)7-9-15/h2-9H,10-11H2,1H3,(H,19,20).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid?
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid has a molecular weight of 353.83 g/mol, XLogP of 2.92, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]acetic acid is sourced from PubChem (CID 978667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).