4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid

C22H21FN2O4S — CID 50767070

IUPAC4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1N(C)Cc1ccccc1
InChIInChI=1S/C22H21FN2O4S/c1-15-8-10-18(23)13-21(15)30(28,29)24-19-12-17(22(26)27)9-11-20(19)25(2)14-16-6-4-3-5-7-16/h3-13,24H,14H2,1-2H3,(H,26,27)
InChIKeyVMMHIFQPCNKOQC-UHFFFAOYSA-N
MW428.49 g/mol
LogP4.27
Rot. Bonds7

About 4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid

4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid (PubChem CID 50767070) has the molecular formula C22H21FN2O4S and a molecular weight of 428.49 g/mol. Its IUPAC name is 4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
PubChem CID50767070
Molecular FormulaC22H21FN2O4S
Molecular Weight428.49 g/mol
Exact Mass428.12
IUPAC Name4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid
SMILESCc1ccc(F)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1N(C)Cc1ccccc1
InChIInChI=1S/C22H21FN2O4S/c1-15-8-10-18(23)13-21(15)30(28,29)24-19-12-17(22(26)27)9-11-20(19)25(2)14-16-6-4-3-5-7-16/h3-13,24H,14H2,1-2H3,(H,26,27)
InChIKeyVMMHIFQPCNKOQC-UHFFFAOYSA-N
XLogP4.27
TPSA86.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[benzyl(methyl)amino]-3-[(2,5-dimethylphenyl)sulfonylamino]benzoic acid
CID 50767116
4-[butyl(methyl)amino]-3-[(2,5-difluorophenyl)sulfonylamino]benzoic acid
CID 20931169
4-[benzyl(methyl)amino]-3-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766845
4-[benzyl(methyl)amino]-3-[(4-fluorobenzoyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146053571
4-[(3-fluorophenyl)methyl-methylamino]-3-methylbenzoic acid
CID 62121477
3-benzamido-4-[benzyl(methyl)amino]benzoic acid
CID 53053003
3-[2-[2-[(2,6-difluorophenyl)sulfonylamino]phenyl]ethyl]benzoic acid;3-[2-[2-[(5-fluoro-2-methylphenyl)sulfonylamino]phenyl]ethyl]benzoic acid
CID 158528595
4-fluoro-3-[(2-methylphenyl)sulfonylamino]benzoic acid
CID 63000199
3-[(2,5-dimethylphenyl)sulfonylamino]-4-(dipropylamino)benzoic acid
CID 50767094
3-[(4-fluorophenyl)sulfonylamino]-4-methylbenzoic acid
CID 2341479
4-[benzyl(butyl)amino]-3-[(2,4-dimethylphenyl)sulfonylamino]benzoic acid
CID 46292410
N-[2-(dimethylamino)-5-fluorophenyl]-2-methylbenzenesulfonamide
CID 113092579

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid (CID 50767070) is 4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid is Cc1ccc(F)cc1S(=O)(=O)Nc1cc(C(=O)O)ccc1N(C)Cc1ccccc1.
What is the InChIKey of 4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
The InChIKey is VMMHIFQPCNKOQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O4S/c1-15-8-10-18(23)13-21(15)30(28,29)24-19-12-17(22(26)27)9-11-20(19)25(2)14-16-6-4-3-5-7-16/h3-13,24H,14H2,1-2H3,(H,26,27).
What are the key properties of 4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid?
4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid has a molecular weight of 428.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl(methyl)amino]-3-[(5-fluoro-2-methylphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50767070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).