N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide

C25H25ClN4O4S2 — CID 4246175

IUPACN-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCOCC2)cc1
InChIInChI=1S/C25H25ClN4O4S2/c1-17-2-4-18(5-3-17)24(31)28-25(35)27-22-16-21(10-11-23(22)30-12-14-34-15-13-30)36(32,33)29-20-8-6-19(26)7-9-20/h2-11,16,29H,12-15H2,1H3,(H2,27,28,31,35)
InChIKeyRPAZSEXGDCNCSF-UHFFFAOYSA-N
MW545.09 g/mol
LogP4.41
Rot. Bonds6

About N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide

N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 4246175) has the molecular formula C25H25ClN4O4S2 and a molecular weight of 545.09 g/mol. Its IUPAC name is N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide
PubChem CID4246175
Molecular FormulaC25H25ClN4O4S2
Molecular Weight545.09 g/mol
Exact Mass544.10
IUPAC NameN-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCOCC2)cc1
InChIInChI=1S/C25H25ClN4O4S2/c1-17-2-4-18(5-3-17)24(31)28-25(35)27-22-16-21(10-11-23(22)30-12-14-34-15-13-30)36(32,33)29-20-8-6-19(26)7-9-20/h2-11,16,29H,12-15H2,1H3,(H2,27,28,31,35)
InChIKeyRPAZSEXGDCNCSF-UHFFFAOYSA-N
XLogP4.41
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.09
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-iodobenzamide
CID 3297915
N-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]thiophene-2-carboxamide
CID 4626135
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-propan-2-yloxybenzamide
CID 3956837
N-[(3-chloro-4-morpholin-4-ylphenyl)carbamothioyl]-3,5-dimethylbenzamide
CID 2206227
methyl 2-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylanilino]-2-oxoacetate
CID 5113515
2-(4-bromo-2-methylphenyl)sulfanyl-N-[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]acetamide
CID 3483793
1-[5-[(4-chlorophenyl)sulfamoyl]-2-pyrrolidin-1-ylphenyl]-3-(oxolan-2-ylmethyl)thiourea
CID 4680841
2-chloro-4-methyl-N-[[2-morpholin-4-yl-5-(trifluoromethyl)phenyl]carbamothioyl]benzamide
CID 5088986
methyl 4-morpholin-4-yl-3-[(4-phenylbenzoyl)carbamothioylamino]benzoate
CID 17336444
methyl 3-[(3,4-dichlorobenzoyl)carbamothioylamino]-4-morpholin-4-ylbenzoate
CID 17336341
N-[[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]carbamothioyl]-4-morpholin-4-yl-3-nitrosobenzamide
CID 89096482
N-[(5-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-2-methylpropanamide
CID 3961026

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide (CID 4246175) is N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)Nc2cc(S(=O)(=O)Nc3ccc(Cl)cc3)ccc2N2CCOCC2)cc1.
What is the InChIKey of N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is RPAZSEXGDCNCSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O4S2/c1-17-2-4-18(5-3-17)24(31)28-25(35)27-22-16-21(10-11-23(22)30-12-14-34-15-13-30)36(32,33)29-20-8-6-19(26)7-9-20/h2-11,16,29H,12-15H2,1H3,(H2,27,28,31,35).
What are the key properties of N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide?
N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 545.09 g/mol, XLogP of 4.41, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-chlorophenyl)sulfamoyl]-2-morpholin-4-ylphenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 4246175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).