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

C16H16ClNO4S — CID 1119906

IUPAC2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(12-16(19)20)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyCVTNJZWJVRGXRD-UHFFFAOYSA-N
MW353.83 g/mol
LogP2.66
Rot. Bonds7

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

2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (PubChem CID 1119906) has the molecular formula C16H16ClNO4S and a molecular weight of 353.83 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
PubChem CID1119906
Molecular FormulaC16H16ClNO4S
Molecular Weight353.83 g/mol
Exact Mass353.05
IUPAC Name2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESO=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C16H16ClNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(12-16(19)20)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20)
InChIKeyCVTNJZWJVRGXRD-UHFFFAOYSA-N
XLogP2.66
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.83
LogP ≤ 52.66
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-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (CID 1119906) is 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is O=C(O)CN(CCc1ccccc1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The InChIKey is CVTNJZWJVRGXRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClNO4S/c17-14-6-8-15(9-7-14)23(21,22)18(12-16(19)20)11-10-13-4-2-1-3-5-13/h1-9H,10-12H2,(H,19,20).
What are the key properties of 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid has a molecular weight of 353.83 g/mol, XLogP of 2.66, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 1119906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).