5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid

C22H21ClN2O5S — CID 11155424

IUPAC5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid
SMILESCC(C)(CCl)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(C(=O)O)cccc23)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-22(2,13-23)21(28)24-14-9-11-15(12-10-14)25-31(29,30)19-8-4-5-16-17(19)6-3-7-18(16)20(26)27/h3-12,25H,13H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyMFQHGNFXKTUCGR-UHFFFAOYSA-N
MW460.94 g/mol
LogP4.54
Rot. Bonds7

About 5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid

5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid (PubChem CID 11155424) has the molecular formula C22H21ClN2O5S and a molecular weight of 460.94 g/mol. Its IUPAC name is 5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid
PubChem CID11155424
Molecular FormulaC22H21ClN2O5S
Molecular Weight460.94 g/mol
Exact Mass460.09
IUPAC Name5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid
SMILESCC(C)(CCl)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(C(=O)O)cccc23)cc1
InChIInChI=1S/C22H21ClN2O5S/c1-22(2,13-23)21(28)24-14-9-11-15(12-10-14)25-31(29,30)19-8-4-5-16-17(19)6-3-7-18(16)20(26)27/h3-12,25H,13H2,1-2H3,(H,24,28)(H,26,27)
InChIKeyMFQHGNFXKTUCGR-UHFFFAOYSA-N
XLogP4.54
TPSA112.57 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.94
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2-aminophenyl)sulfonylamino]phenyl]-3-chloro-2,2-dimethylpropanamide
CID 142036795
3-fluoro-N-[4-[[5-(methanesulfonamido)naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 10141380
2-amino-N-[4-[[5-(4-benzylpiperazin-1-yl)sulfonylnaphthalen-1-yl]sulfonylamino]phenyl]-3-chloro-2-methylpropanamide
CID 142026367
N-[4-[[5-(4-ethylpiperazin-1-yl)naphthalen-1-yl]sulfonylamino]phenyl]-3-hydroxy-2,2-dimethylpropanamide
CID 142040366
N-[2-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]phenyl]morpholine-4-carboxamide
CID 142036869
4-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]benzoic acid
CID 15839021
N-[4-[[5-(dibenzylamino)naphthalen-1-yl]sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 59900306
3-fluoro-2,2-dimethyl-N-[4-[[5-(4,4,4-trifluorobutylsulfonylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
CID 142040386
2,2-dimethyl-N-[4-[[5-(2-morpholin-4-ylethylamino)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
CID 142040370
3-fluoro-N-[4-[(6-formylnaphthalen-1-yl)sulfonylamino]phenyl]-2,2-dimethylpropanamide
CID 11396239
3-fluoro-2,2-dimethyl-N-[4-[[4-(1H-pyrrol-2-yl)naphthalen-1-yl]sulfonylamino]phenyl]propanamide
CID 142040416
3-[(3-chloro-2,2-dimethylpropanoyl)amino]benzoic acid
CID 63679590

Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid?
The IUPAC name of 5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid (CID 11155424) is 5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid is CC(C)(CCl)C(=O)Nc1ccc(NS(=O)(=O)c2cccc3c(C(=O)O)cccc23)cc1.
What is the InChIKey of 5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid?
The InChIKey is MFQHGNFXKTUCGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O5S/c1-22(2,13-23)21(28)24-14-9-11-15(12-10-14)25-31(29,30)19-8-4-5-16-17(19)6-3-7-18(16)20(26)27/h3-12,25H,13H2,1-2H3,(H,24,28)(H,26,27).
What are the key properties of 5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid?
5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid has a molecular weight of 460.94 g/mol, XLogP of 4.54, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3-chloro-2,2-dimethylpropanoyl)amino]phenyl]sulfamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 11155424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).