2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid

C19H23ClN2O5S — CID 50766610

IUPAC2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCCCCN(C)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)O
InChIInChI=1S/C19H23ClN2O5S/c1-4-5-10-22(2)16-8-7-14(12-15(16)19(23)24)21-28(25,26)18-11-13(20)6-9-17(18)27-3/h6-9,11-12,21H,4-5,10H2,1-3H3,(H,23,24)
InChIKeyAAWJQZIPNDFYFA-UHFFFAOYSA-N
MW426.92 g/mol
LogP4.08
Rot. Bonds9

About 2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid

2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid (PubChem CID 50766610) has the molecular formula C19H23ClN2O5S and a molecular weight of 426.92 g/mol. Its IUPAC name is 2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid.

Molecular Properties

Compound Name2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid
PubChem CID50766610
Molecular FormulaC19H23ClN2O5S
Molecular Weight426.92 g/mol
Exact Mass426.10
IUPAC Name2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid
SMILESCCCCN(C)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)O
InChIInChI=1S/C19H23ClN2O5S/c1-4-5-10-22(2)16-8-7-14(12-15(16)19(23)24)21-28(25,26)18-11-13(20)6-9-17(18)27-3/h6-9,11-12,21H,4-5,10H2,1-3H3,(H,23,24)
InChIKeyAAWJQZIPNDFYFA-UHFFFAOYSA-N
XLogP4.08
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.92
LogP ≤ 54.08
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-[butyl(methyl)amino]-5-[(2,4,5-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054997
2-[butyl(methyl)amino]-5-[(4-methoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054965
2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid
CID 50766622
2-[butyl(methyl)amino]-5-[(2,4,6-trimethylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054964
5-chloro-N-(3,4-dimethoxyphenyl)-2-methoxybenzenesulfonamide
CID 3706982
2-[benzyl(methyl)amino]-5-[(3-chloro-4-methoxyphenyl)sulfonylamino]benzoic acid
CID 50766551
2-[benzyl(methyl)amino]-5-[(2,5-dimethoxyphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146055076
2-[butyl(methyl)amino]-5-[(3-methylphenyl)sulfonylamino]benzoic acid;2,2,2-trifluoroacetic acid
CID 146054998
5-chloro-N-[4-chloro-3-[2-(dimethylamino)ethoxy]phenyl]-2-methoxybenzenesulfonamide
CID 57437853
5-chloro-2-[3-methoxypropyl(methyl)amino]benzoic acid
CID 63007718
5-[(5-chloro-2-methoxyphenyl)sulfonylamino]-2-[(3R)-3-ethoxycarbonylpiperidin-1-yl]benzoic acid
CID 92887916
4-chloro-2-[methyl(pentyl)amino]benzoic acid
CID 63513449

Frequently Asked Questions

What is the IUPAC name of 2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid?
The IUPAC name of 2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid (CID 50766610) is 2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid.
What is the SMILES notation for 2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid?
The canonical SMILES for 2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid is CCCCN(C)c1ccc(NS(=O)(=O)c2cc(Cl)ccc2OC)cc1C(=O)O.
What is the InChIKey of 2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid?
The InChIKey is AAWJQZIPNDFYFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O5S/c1-4-5-10-22(2)16-8-7-14(12-15(16)19(23)24)21-28(25,26)18-11-13(20)6-9-17(18)27-3/h6-9,11-12,21H,4-5,10H2,1-3H3,(H,23,24).
What are the key properties of 2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid?
2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid has a molecular weight of 426.92 g/mol, XLogP of 4.08, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[butyl(methyl)amino]-5-[(5-chloro-2-methoxyphenyl)sulfonylamino]benzoic acid is sourced from PubChem (CID 50766610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).