N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide

C18H24ClN3O3S2 — CID 4056583

IUPACN-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1CCCCC1
InChIInChI=1S/C18H24ClN3O3S2/c19-15-9-8-14(27(24,25)22-10-4-5-11-22)12-16(15)20-18(26)21-17(23)13-6-2-1-3-7-13/h8-9,12-13H,1-7,10-11H2,(H2,20,21,23,26)
InChIKeyJRJIKYHSWNEZAX-UHFFFAOYSA-N
MW430.00 g/mol
LogP3.52
Rot. Bonds4

About N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide

N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide (PubChem CID 4056583) has the molecular formula C18H24ClN3O3S2 and a molecular weight of 430.00 g/mol. Its IUPAC name is N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide.

Molecular Properties

Compound NameN-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
PubChem CID4056583
Molecular FormulaC18H24ClN3O3S2
Molecular Weight430.00 g/mol
Exact Mass429.09
IUPAC NameN-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide
SMILESO=C(NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1CCCCC1
InChIInChI=1S/C18H24ClN3O3S2/c19-15-9-8-14(27(24,25)22-10-4-5-11-22)12-16(15)20-18(26)21-17(23)13-6-2-1-3-7-13/h8-9,12-13H,1-7,10-11H2,(H2,20,21,23,26)
InChIKeyJRJIKYHSWNEZAX-UHFFFAOYSA-N
XLogP3.52
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.00
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[[2-chloro-5-[(3-chloro-4-methylphenyl)sulfamoyl]phenyl]carbamothioyl]cyclohexanecarboxamide
CID 4067241
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]-3-methylbutanamide
CID 2946302
1-(2-chloro-5-morpholin-4-ylsulfonylphenyl)-3-(cyclopropanecarbonylamino)thiourea
CID 8625090
1-acetyl-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)piperidine-4-carboxamide
CID 9460845
N-(2-chloro-5-morpholin-4-ylsulfonylphenyl)cyclobutanecarboxamide
CID 17475932
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 18074440
N-[(2,5-dichlorophenyl)carbamothioyl]cyclopropanecarboxamide
CID 4928756
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopentylsulfanylacetamide
CID 7395638
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-[(4-morpholin-4-ylsulfonylphenyl)carbamothioyl]cyclopentanecarboxamide
CID 2412835
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide
CID 55482031
5-[4-chloro-3-(cyclohexanecarbonylcarbamothioylamino)phenyl]furan-2-carboxylic acid
CID 91687917

Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide?
The IUPAC name of N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide (CID 4056583) is N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide.
What is the SMILES notation for N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide?
The canonical SMILES for N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide is O=C(NC(=S)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl)C1CCCCC1.
What is the InChIKey of N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide?
The InChIKey is JRJIKYHSWNEZAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClN3O3S2/c19-15-9-8-14(27(24,25)22-10-4-5-11-22)12-16(15)20-18(26)21-17(23)13-6-2-1-3-7-13/h8-9,12-13H,1-7,10-11H2,(H2,20,21,23,26).
What are the key properties of N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide?
N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide has a molecular weight of 430.00 g/mol, XLogP of 3.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)carbamothioyl]cyclohexanecarboxamide is sourced from PubChem (CID 4056583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).