2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid

C16H17NO5S — CID 967514

IUPAC2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H17NO5S/c1-23(20,21)17(11-16(18)19)14-7-9-15(10-8-14)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeySMPMJPQUBYAKCV-UHFFFAOYSA-N
MW335.38 g/mol
LogP2.12
Rot. Bonds7

About 2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid

2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid (PubChem CID 967514) has the molecular formula C16H17NO5S and a molecular weight of 335.38 g/mol. Its IUPAC name is 2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid.

Molecular Properties

Compound Name2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid
PubChem CID967514
Molecular FormulaC16H17NO5S
Molecular Weight335.38 g/mol
Exact Mass335.08
IUPAC Name2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid
SMILESCS(=O)(=O)N(CC(=O)O)c1ccc(OCc2ccccc2)cc1
InChIInChI=1S/C16H17NO5S/c1-23(20,21)17(11-16(18)19)14-7-9-15(10-8-14)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,19)
InChIKeySMPMJPQUBYAKCV-UHFFFAOYSA-N
XLogP2.12
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.38
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid?
The IUPAC name of 2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid (CID 967514) is 2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid.
What is the SMILES notation for 2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid?
The canonical SMILES for 2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid is CS(=O)(=O)N(CC(=O)O)c1ccc(OCc2ccccc2)cc1.
What is the InChIKey of 2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid?
The InChIKey is SMPMJPQUBYAKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO5S/c1-23(20,21)17(11-16(18)19)14-7-9-15(10-8-14)22-12-13-5-3-2-4-6-13/h2-10H,11-12H2,1H3,(H,18,19).
What are the key properties of 2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid?
2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid has a molecular weight of 335.38 g/mol, XLogP of 2.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetic acid is sourced from PubChem (CID 967514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).