N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

C21H26ClN3O2S2 — CID 2211578

IUPACN-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCC[C@@H](C)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O2S2/c1-3-16(2)17-4-8-19(9-5-17)23-21(28)24-12-14-25(15-13-24)29(26,27)20-10-6-18(22)7-11-20/h4-11,16H,3,12-15H2,1-2H3,(H,23,28)/t16-/m1/s1
InChIKeyZZBALKZEHVRXMM-MRXNPFEDSA-N
MW452.05 g/mol
LogP4.56
Rot. Bonds5

About N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide

N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (PubChem CID 2211578) has the molecular formula C21H26ClN3O2S2 and a molecular weight of 452.05 g/mol. Its IUPAC name is N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.

Molecular Properties

Compound NameN-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
PubChem CID2211578
Molecular FormulaC21H26ClN3O2S2
Molecular Weight452.05 g/mol
Exact Mass451.12
IUPAC NameN-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
SMILESCC[C@@H](C)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C21H26ClN3O2S2/c1-3-16(2)17-4-8-19(9-5-17)23-21(28)24-12-14-25(15-13-24)29(26,27)20-10-6-18(22)7-11-20/h4-11,16H,3,12-15H2,1-2H3,(H,23,28)/t16-/m1/s1
InChIKeyZZBALKZEHVRXMM-MRXNPFEDSA-N
XLogP4.56
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.05
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide 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-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
4-(benzenesulfonyl)-N-(4-chlorophenyl)piperazine-1-carbothioamide
CID 8743565
N-(4-butan-2-ylphenyl)-4-(3-chlorophenyl)piperazine-1-carbothioamide
CID 17270323
(2R)-2-[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-2-(4-chlorophenyl)acetamide
CID 41320795
[4-[4-[(2R)-butan-2-yl]phenyl]sulfonylpiperazin-1-yl]-cyclobutylmethanone
CID 7944162
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
N-[4-[(2R)-butan-2-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
CID 7935734
N-(4-ethylphenyl)-4-(4-methoxyphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659962
1-N,4-N-bis(4-chlorophenyl)piperazine-1,4-dicarbothioamide
CID 4076221
N-[2-(4-chlorophenyl)ethyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 3680294
N-butyl-4-(4-propan-2-ylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8768337
N-[4-(azepan-1-ylsulfonyl)phenyl]-4-butan-2-ylbenzenesulfonamide
CID 19684570

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The IUPAC name of N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide (CID 2211578) is N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide.
What is the SMILES notation for N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The canonical SMILES for N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is CC[C@@H](C)c1ccc(NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
The InChIKey is ZZBALKZEHVRXMM-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H26ClN3O2S2/c1-3-16(2)17-4-8-19(9-5-17)23-21(28)24-12-14-25(15-13-24)29(26,27)20-10-6-18(22)7-11-20/h4-11,16H,3,12-15H2,1-2H3,(H,23,28)/t16-/m1/s1.
What are the key properties of N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide?
N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide has a molecular weight of 452.05 g/mol, XLogP of 4.56, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-butan-2-yl]phenyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide is sourced from PubChem (CID 2211578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).