2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid

C22H21ClN2O5S — CID 50766551

IUPAC2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1Cl
InChIInChI=1S/C22H21ClN2O5S/c1-25(14-15-6-4-3-5-7-15)20-10-8-16(12-18(20)22(26)27)24-31(28,29)17-9-11-21(30-2)19(23)13-17/h3-13,24H,14H2,1-2H3,(H,26,27)
InChIKeyNJHQHXSZMWLGRS-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.48
Rot. Bonds8

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

2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 50766551) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID50766551
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1Cl
InChIInChI=1S/C22H21ClN2O5S/c1-25(14-15-6-4-3-5-7-15)20-10-8-16(12-18(20)22(26)27)24-31(28,29)17-9-11-21(30-2)19(23)13-17/h3-13,24H,14H2,1-2H3,(H,26,27)
InChIKeyNJHQHXSZMWLGRS-UHFFFAOYSA-N
XLogP4.48
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

2-[benzyl(methyl)amino]-5-[(3,4-dichlorophenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055100
2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
CID 50766622
2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055076
5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-[2-(3,5-dimethyl-1,2-oxazol-4-yl)ethyl-methylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055519
5-[(4-acetylphenyl)sulfonylamino]-2-[benzyl(methyl)amino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055101
4-[benzyl(ethyl)amino]-3-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766869
2-[benzyl(methyl)amino]-5-[(4-ethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055092
5-(benzenesulfonamido)-2-(dibenzylamino)benzoic acid
CID 50766523
2-[benzyl(ethyl)amino]-5-[(3,4-difluorophenyl)sulfonylamino]benzoic acid
CID 50766424
5-[(3-chloro-4-methoxyphenyl)sulfonylamino]-2-(dipropylamino)pyridine-3-carboxylic acid
CID 53024633
2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766610
2-(dimethylamino)-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid
CID 46292269

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid (CID 50766551) is 2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid is COc1ccc(S(=O)(=O)Nc2ccc(N(C)Cc3ccccc3)c(C(=O)O)c2)cc1Cl.
What is the InChIKey of 2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is NJHQHXSZMWLGRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-25(14-15-6-4-3-5-7-15)20-10-8-16(12-18(20)22(26)27)24-31(28,29)17-9-11-21(30-2)19(23)13-17/h3-13,24H,14H2,1-2H3,(H,26,27).
What are the key properties of 2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid?
2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 460.94 g/mol, XLogP of 4.48, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).