2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid

C16H15ClFNO5S — CID 100544359

IUPAC2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(Cl)c2C)cc1F
InChIInChI=1S/C16H15ClFNO5S/c1-10-12(17)4-3-5-14(10)19(9-16(20)21)25(22,23)11-6-7-15(24-2)13(18)8-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeySYFPIISMGFMOLK-UHFFFAOYSA-N
MW387.82 g/mol
LogP3.08
Rot. Bonds6

About 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid

2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid (PubChem CID 100544359) has the molecular formula C16H15ClFNO5S and a molecular weight of 387.82 g/mol. Its IUPAC name is 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid.

Molecular Properties

Compound Name2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid
PubChem CID100544359
Molecular FormulaC16H15ClFNO5S
Molecular Weight387.82 g/mol
Exact Mass387.03
IUPAC Name2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(Cl)c2C)cc1F
InChIInChI=1S/C16H15ClFNO5S/c1-10-12(17)4-3-5-14(10)19(9-16(20)21)25(22,23)11-6-7-15(24-2)13(18)8-11/h3-8H,9H2,1-2H3,(H,20,21)
InChIKeySYFPIISMGFMOLK-UHFFFAOYSA-N
XLogP3.08
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.82
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-fluoro-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100543852
2-(N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methoxy-5-methylanilino)acetic acid
CID 100544131
2-(N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100541360
2-(3-chloro-2-methyl-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100533072
2-(N-(4-bromophenyl)sulfonyl-3-chloro-2-methylanilino)acetic acid
CID 50895830
2-(N-(4-chlorophenyl)sulfonyl-2-methoxyanilino)acetic acid
CID 28590028
2-(4-bromo-N-(3-fluoro-4-methoxyphenyl)sulfonylanilino)acetic acid
CID 100542408
methyl 2-(3-chloro-N-(3,4-dichlorophenyl)sulfonyl-2-methylanilino)acetate
CID 50895551
N-(3-chloro-4-methoxyphenyl)-2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 2280526
2-(3-chloro-N-(3-chloro-4-methoxyphenyl)sulfonyl-4-fluoroanilino)acetic acid
CID 100513350
N-(2-chlorophenyl)-3-fluoro-4-methoxy-N-prop-2-enylbenzenesulfonamide
CID 100542077
2-(5-chloro-2-methoxy-N-naphthalen-2-ylsulfonylanilino)acetic acid
CID 100532770

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid?
The IUPAC name of 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid (CID 100544359) is 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid.
What is the SMILES notation for 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid?
The canonical SMILES for 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid is COc1ccc(S(=O)(=O)N(CC(=O)O)c2cccc(Cl)c2C)cc1F.
What is the InChIKey of 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid?
The InChIKey is SYFPIISMGFMOLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClFNO5S/c1-10-12(17)4-3-5-14(10)19(9-16(20)21)25(22,23)11-6-7-15(24-2)13(18)8-11/h3-8H,9H2,1-2H3,(H,20,21).
What are the key properties of 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid?
2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid has a molecular weight of 387.82 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-(3-fluoro-4-methoxyphenyl)sulfonyl-2-methylanilino)acetic acid is sourced from PubChem (CID 100544359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).