3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide

C19H20ClN3O4S2 — CID 17161309

IUPAC3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H20ClN3O4S2/c20-14-4-1-3-13(11-14)18(24)23-19(28)22-15-6-8-17(9-7-15)29(25,26)21-12-16-5-2-10-27-16/h1,3-4,6-9,11,16,21H,2,5,10,12H2,(H2,22,23,24,28)
InChIKeySTHQMPUCSDMNTC-UHFFFAOYSA-N
MW453.97 g/mol
LogP2.92
Rot. Bonds6

About 3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide

3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide (PubChem CID 17161309) has the molecular formula C19H20ClN3O4S2 and a molecular weight of 453.97 g/mol. Its IUPAC name is 3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
PubChem CID17161309
Molecular FormulaC19H20ClN3O4S2
Molecular Weight453.97 g/mol
Exact Mass453.06
IUPAC Name3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
SMILESO=C(NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1cccc(Cl)c1
InChIInChI=1S/C19H20ClN3O4S2/c20-14-4-1-3-13(11-14)18(24)23-19(28)22-15-6-8-17(9-7-15)29(25,26)21-12-16-5-2-10-27-16/h1,3-4,6-9,11,16,21H,2,5,10,12H2,(H2,22,23,24,28)
InChIKeySTHQMPUCSDMNTC-UHFFFAOYSA-N
XLogP2.92
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161277
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]acetamide
CID 17161298
3,4,5-trimethoxy-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161275
N-(3-chlorophenyl)-3-(oxolan-2-ylmethylsulfamoyl)benzamide
CID 109063911
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]cyclohexanecarboxamide
CID 17161282
3-fluoro-N-[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094225
2,6-dichloro-N-[4-(oxolan-2-ylmethylsulfamoyl)phenyl]benzamide
CID 3158279
N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]-4-propoxybenzamide
CID 17161319
3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4940381
2-(2-methoxyethoxy)-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161353
3-(2-methylpropanoylamino)-N-[4-[[(2R)-oxolan-2-yl]methylsulfamoyl]phenyl]benzamide
CID 1094236
3-chloro-N-[4-(oxolan-2-ylmethylamino)phenyl]benzamide
CID 112981202

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide (CID 17161309) is 3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide is O=C(NC(=S)Nc1ccc(S(=O)(=O)NCC2CCCO2)cc1)c1cccc(Cl)c1.
What is the InChIKey of 3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
The InChIKey is STHQMPUCSDMNTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O4S2/c20-14-4-1-3-13(11-14)18(24)23-19(28)22-15-6-8-17(9-7-15)29(25,26)21-12-16-5-2-10-27-16/h1,3-4,6-9,11,16,21H,2,5,10,12H2,(H2,22,23,24,28).
What are the key properties of 3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide?
3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide has a molecular weight of 453.97 g/mol, XLogP of 2.92, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17161309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).