2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid

C17H18ClNO5S — CID 1243057

IUPAC2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1Cl
InChIInChI=1S/C17H18ClNO5S/c1-24-16-8-7-14(11-15(16)18)25(22,23)19(12-17(20)21)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyFVSDFHKTRXNTNX-UHFFFAOYSA-N
MW383.85 g/mol
LogP2.67
Rot. Bonds8

About 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid

2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (PubChem CID 1243057) has the molecular formula C17H18ClNO5S and a molecular weight of 383.85 g/mol. Its IUPAC name is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.

Molecular Properties

Compound Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
PubChem CID1243057
Molecular FormulaC17H18ClNO5S
Molecular Weight383.85 g/mol
Exact Mass383.06
IUPAC Name2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1Cl
InChIInChI=1S/C17H18ClNO5S/c1-24-16-8-7-14(11-15(16)18)25(22,23)19(12-17(20)21)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,21)
InChIKeyFVSDFHKTRXNTNX-UHFFFAOYSA-N
XLogP2.67
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.85
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The IUPAC name of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid (CID 1243057) is 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid.
What is the SMILES notation for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The canonical SMILES for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is COc1ccc(S(=O)(=O)N(CCc2ccccc2)CC(=O)O)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
The InChIKey is FVSDFHKTRXNTNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNO5S/c1-24-16-8-7-14(11-15(16)18)25(22,23)19(12-17(20)21)10-9-13-5-3-2-4-6-13/h2-8,11H,9-10,12H2,1H3,(H,20,21).
What are the key properties of 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid?
2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid has a molecular weight of 383.85 g/mol, XLogP of 2.67, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-4-methoxyphenyl)sulfonyl-(2-phenylethyl)amino]acetic acid is sourced from PubChem (CID 1243057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).