[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

C21H19ClN2O6S — CID 3456071

IUPAC[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc3ccccc3cc2O)ccc1Cl
InChIInChI=1S/C21H19ClN2O6S/c1-24(2)31(28,29)19-11-15(7-8-17(19)22)23-20(26)12-30-21(27)16-9-13-5-3-4-6-14(13)10-18(16)25/h3-11,25H,12H2,1-2H3,(H,23,26)
InChIKeyBHGQORSQWOFHII-UHFFFAOYSA-N
MW462.91 g/mol
LogP3.24
Rot. Bonds6

About [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (PubChem CID 3456071) has the molecular formula C21H19ClN2O6S and a molecular weight of 462.91 g/mol. Its IUPAC name is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
PubChem CID3456071
Molecular FormulaC21H19ClN2O6S
Molecular Weight462.91 g/mol
Exact Mass462.07
IUPAC Name[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
SMILESCN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc3ccccc3cc2O)ccc1Cl
InChIInChI=1S/C21H19ClN2O6S/c1-24(2)31(28,29)19-11-15(7-8-17(19)22)23-20(26)12-30-21(27)16-9-13-5-3-4-6-14(13)10-18(16)25/h3-11,25H,12H2,1-2H3,(H,23,26)
InChIKeyBHGQORSQWOFHII-UHFFFAOYSA-N
XLogP3.24
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.91
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-bromo-5-fluorobenzoate
CID 46611276
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-butoxybenzoate
CID 4658529
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-methoxy-4-methylbenzoate
CID 46626719
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 2-(benzenesulfonamido)-3-methylbutanoate
CID 3972790
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] (2S)-2-benzamido-3-methylbutanoate
CID 55925771
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 4-acetyl-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 4288795
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7891384
[2-(3-chloro-2-methylanilino)-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate
CID 7812297
[2-(3,4-dimethylanilino)-2-oxoethyl] 2-chloro-5-(dimethylsulfamoyl)benzoate
CID 2523899
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-3,3-dimethylbutanamide
CID 9451643
[2-oxo-2-(4-piperidin-1-ylsulfonylanilino)ethyl] 3-hydroxynaphthalene-2-carboxylate
CID 16540356
N-[4-chloro-3-(dimethylsulfamoyl)phenyl]-2-(4-phenylphenyl)acetamide
CID 4664996

Frequently Asked Questions

What is the IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The IUPAC name of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate (CID 3456071) is [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate.
What is the SMILES notation for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The canonical SMILES for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is CN(C)S(=O)(=O)c1cc(NC(=O)COC(=O)c2cc3ccccc3cc2O)ccc1Cl.
What is the InChIKey of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
The InChIKey is BHGQORSQWOFHII-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O6S/c1-24(2)31(28,29)19-11-15(7-8-17(19)22)23-20(26)12-30-21(27)16-9-13-5-3-4-6-14(13)10-18(16)25/h3-11,25H,12H2,1-2H3,(H,23,26).
What are the key properties of [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate?
[2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate has a molecular weight of 462.91 g/mol, XLogP of 3.24, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-chloro-3-(dimethylsulfamoyl)anilino]-2-oxoethyl] 3-hydroxynaphthalene-2-carboxylate is sourced from PubChem (CID 3456071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).