N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide

C25H20BrN3O3S2 — CID 3628701

IUPACN-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=S)NC(=O)c3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C25H20BrN3O3S2/c1-16-9-12-22(26)23(13-16)29-34(31,32)21-8-4-7-20(15-21)27-25(33)28-24(30)19-11-10-17-5-2-3-6-18(17)14-19/h2-15,29H,1H3,(H2,27,28,30,33)
InChIKeyJTQCANYOPDOTQT-UHFFFAOYSA-N
MW554.49 g/mol
LogP5.84
Rot. Bonds5

About N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide

N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide (PubChem CID 3628701) has the molecular formula C25H20BrN3O3S2 and a molecular weight of 554.49 g/mol. Its IUPAC name is N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide
PubChem CID3628701
Molecular FormulaC25H20BrN3O3S2
Molecular Weight554.49 g/mol
Exact Mass553.01
IUPAC NameN-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide
SMILESCc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=S)NC(=O)c3ccc4ccccc4c3)c2)c1
InChIInChI=1S/C25H20BrN3O3S2/c1-16-9-12-22(26)23(13-16)29-34(31,32)21-8-4-7-20(15-21)27-25(33)28-24(30)19-11-10-17-5-2-3-6-18(17)14-19/h2-15,29H,1H3,(H2,27,28,30,33)
InChIKeyJTQCANYOPDOTQT-UHFFFAOYSA-N
XLogP5.84
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.49
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]benzoyl]amino]benzamide
CID 46635900
N-[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]-2-(3-methoxyphenyl)acetamide
CID 17441508
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-propan-2-ylbenzamide
CID 26498995
3-bromo-N-[[4-[(2,4-dimethylphenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 54791735
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-(2-methoxyethyl)benzamide
CID 26500853
N-[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]-2-(3,5-dimethyl-1,2-oxazol-4-yl)acetamide
CID 17499967
2,4-dimethyl-N-(naphthalen-2-ylcarbamothioyl)benzamide
CID 961000
4-(diethylsulfamoyl)-N-[[3-[(2-fluorophenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 3601471
3-[(2,5-dimethylphenyl)sulfamoyl]-N-phenylbenzamide
CID 109065673
3-[(2-bromo-5-methylphenyl)sulfamoyl]-N-[(2R)-pentan-2-yl]benzamide
CID 27232311
N-[[2-(methanesulfonamido)-4-methylphenyl]carbamothioyl]benzamide
CID 134113825
3-[(4-methylphenyl)sulfonylamino]-N-naphthalen-2-ylbenzamide
CID 9412821

Frequently Asked Questions

What is the IUPAC name of N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The IUPAC name of N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide (CID 3628701) is N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide.
What is the SMILES notation for N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The canonical SMILES for N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide is Cc1ccc(Br)c(NS(=O)(=O)c2cccc(NC(=S)NC(=O)c3ccc4ccccc4c3)c2)c1.
What is the InChIKey of N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
The InChIKey is JTQCANYOPDOTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O3S2/c1-16-9-12-22(26)23(13-16)29-34(31,32)21-8-4-7-20(15-21)27-25(33)28-24(30)19-11-10-17-5-2-3-6-18(17)14-19/h2-15,29H,1H3,(H2,27,28,30,33).
What are the key properties of N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide?
N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide has a molecular weight of 554.49 g/mol, XLogP of 5.84, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[(2-bromo-5-methylphenyl)sulfamoyl]phenyl]carbamothioyl]naphthalene-2-carboxamide is sourced from PubChem (CID 3628701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).