3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide

C21H24ClN3O3S2 — CID 4940489

IUPAC3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClN3O3S2/c1-25(18-8-3-2-4-9-18)30(27,28)19-12-10-17(11-13-19)23-21(29)24-20(26)15-6-5-7-16(22)14-15/h5-7,10-14,18H,2-4,8-9H2,1H3,(H2,23,24,26,29)
InChIKeyJAJNDFIXCJOFSQ-UHFFFAOYSA-N
MW466.03 g/mol
LogP4.42
Rot. Bonds5

About 3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide

3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide (PubChem CID 4940489) has the molecular formula C21H24ClN3O3S2 and a molecular weight of 466.03 g/mol. Its IUPAC name is 3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide
PubChem CID4940489
Molecular FormulaC21H24ClN3O3S2
Molecular Weight466.03 g/mol
Exact Mass465.09
IUPAC Name3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide
SMILESCN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C21H24ClN3O3S2/c1-25(18-8-3-2-4-9-18)30(27,28)19-12-10-17(11-13-19)23-21(29)24-20(26)15-6-5-7-16(22)14-15/h5-7,10-14,18H,2-4,8-9H2,1H3,(H2,23,24,26,29)
InChIKeyJAJNDFIXCJOFSQ-UHFFFAOYSA-N
XLogP4.42
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.03
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-4-fluorobenzamide
CID 4924314
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]-3-(2-phenylethoxy)benzamide
CID 17134683
N-(4-chlorophenyl)-3-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 2666126
3-chloro-N-[[4-(cyclohexylcarbamoyl)phenyl]carbamothioyl]benzamide
CID 28587912
3-chloro-N-[[4-(phenylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 4940381
3-chloro-N-[cyclohexyl(methyl)carbamothioyl]benzamide
CID 4940486
3-chloro-N-[[4-(oxolan-2-ylmethylsulfamoyl)phenyl]carbamothioyl]benzamide
CID 17161309
2,3-dichloro-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]benzamide
CID 26906917
3-chloro-N-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4940444
N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]octanamide
CID 4958946
N-(5-chloro-2-methoxyphenyl)-3-[cyclohexyl(methyl)sulfamoyl]benzamide
CID 26094766
N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-3-propoxybenzamide
CID 4960073

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide (CID 4940489) is 3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide is CN(C1CCCCC1)S(=O)(=O)c1ccc(NC(=S)NC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
The InChIKey is JAJNDFIXCJOFSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN3O3S2/c1-25(18-8-3-2-4-9-18)30(27,28)19-12-10-17(11-13-19)23-21(29)24-20(26)15-6-5-7-16(22)14-15/h5-7,10-14,18H,2-4,8-9H2,1H3,(H2,23,24,26,29).
What are the key properties of 3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide?
3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide has a molecular weight of 466.03 g/mol, XLogP of 4.42, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-[cyclohexyl(methyl)sulfamoyl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 4940489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).