[3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid

C28H24N4O4S2 — CID 175291257

IUPAC[3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid
SMILESCN(C)c1cccc2c(N(c3cccc(-c4csc(NC(=O)c5ccccc5)n4)c3)S(=O)(=O)O)cccc12
InChIInChI=1S/C28H24N4O4S2/c1-31(2)25-15-7-14-23-22(25)13-8-16-26(23)32(38(34,35)36)21-12-6-11-20(17-21)24-18-37-28(29-24)30-27(33)19-9-4-3-5-10-19/h3-18H,1-2H3,(H,29,30,33)(H,34,35,36)
InChIKeySCHAUPRAINBUAM-UHFFFAOYSA-N
MW544.66 g/mol
LogP6.22
Rot. Bonds7

About [3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid

[3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid (PubChem CID 175291257) has the molecular formula C28H24N4O4S2 and a molecular weight of 544.66 g/mol. Its IUPAC name is [3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid.

Molecular Properties

Compound Name[3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid
PubChem CID175291257
Molecular FormulaC28H24N4O4S2
Molecular Weight544.66 g/mol
Exact Mass544.12
IUPAC Name[3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid
SMILESCN(C)c1cccc2c(N(c3cccc(-c4csc(NC(=O)c5ccccc5)n4)c3)S(=O)(=O)O)cccc12
InChIInChI=1S/C28H24N4O4S2/c1-31(2)25-15-7-14-23-22(25)13-8-16-26(23)32(38(34,35)36)21-12-6-11-20(17-21)24-18-37-28(29-24)30-27(33)19-9-4-3-5-10-19/h3-18H,1-2H3,(H,29,30,33)(H,34,35,36)
InChIKeySCHAUPRAINBUAM-UHFFFAOYSA-N
XLogP6.22
TPSA102.84 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.66
LogP ≤ 56.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[4-(3-chlorophenyl)-1,3-thiazol-2-yl]benzamide
CID 40596964
N-[4-(2-benzamido-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]benzamide
CID 4294892
3-(methanesulfonamido)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 18127523
3-(diethylsulfamoyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 1275885
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-3-[methyl(phenyl)sulfamoyl]benzamide
CID 4653870
3-(methylsulfonylmethyl)-N-(4-phenyl-1,3-thiazol-2-yl)benzamide
CID 27666286
4-[methyl(phenyl)sulfamoyl]-N-[4-(4-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 4177546
N-(4-naphthalen-2-yl-1,3-thiazol-2-yl)-4-phenylbenzamide
CID 3120660
N-[4-[3-[[5-(dimethylamino)naphthalen-1-yl]sulfonylamino]phenyl]-1,3-thiazol-2-yl]-2-(2-hydroxyethylamino)acetamide
CID 168950503
N-[4-(4-tert-butylphenyl)-1,3-thiazol-2-yl]-4-[methyl(phenyl)sulfamoyl]benzamide
CID 2374824
4-[cyclopropyl(methyl)sulfamoyl]-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 41363905
N-[4-(3-fluorophenyl)-1,3-thiazol-2-yl]-4-[methyl(propan-2-yl)sulfamoyl]benzamide
CID 35804756

Frequently Asked Questions

What is the IUPAC name of [3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid?
The IUPAC name of [3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid (CID 175291257) is [3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid.
What is the SMILES notation for [3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid?
The canonical SMILES for [3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid is CN(C)c1cccc2c(N(c3cccc(-c4csc(NC(=O)c5ccccc5)n4)c3)S(=O)(=O)O)cccc12.
What is the InChIKey of [3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid?
The InChIKey is SCHAUPRAINBUAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24N4O4S2/c1-31(2)25-15-7-14-23-22(25)13-8-16-26(23)32(38(34,35)36)21-12-6-11-20(17-21)24-18-37-28(29-24)30-27(33)19-9-4-3-5-10-19/h3-18H,1-2H3,(H,29,30,33)(H,34,35,36).
What are the key properties of [3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid?
[3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid has a molecular weight of 544.66 g/mol, XLogP of 6.22, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2-benzamido-1,3-thiazol-4-yl)phenyl]-[5-(dimethylamino)naphthalen-1-yl]sulfamic acid is sourced from PubChem (CID 175291257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).