N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide

C19H20ClN3O3S2 — CID 3308203

IUPACN-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H20ClN3O3S2/c1-14-2-4-15(5-3-14)18(24)21-19(27)22-10-12-23(13-11-22)28(25,26)17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,24,27)
InChIKeyOJKPSLPDHBITNO-UHFFFAOYSA-N
MW437.97 g/mol
LogP2.67
Rot. Bonds3

About N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide

N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide (PubChem CID 3308203) has the molecular formula C19H20ClN3O3S2 and a molecular weight of 437.97 g/mol. Its IUPAC name is N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide
PubChem CID3308203
Molecular FormulaC19H20ClN3O3S2
Molecular Weight437.97 g/mol
Exact Mass437.06
IUPAC NameN-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C19H20ClN3O3S2/c1-14-2-4-15(5-3-14)18(24)21-19(27)22-10-12-23(13-11-22)28(25,26)17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,24,27)
InChIKeyOJKPSLPDHBITNO-UHFFFAOYSA-N
XLogP2.67
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.97
LogP ≤ 52.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]furan-2-carboxamide
CID 3717870
4-[4-[(4-methylphenyl)carbamothioyl]piperazin-1-yl]sulfonylbenzamide
CID 9241256
N-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-fluorophenyl]-4-methylbenzamide
CID 1485265
N-[4-(3,5-dichloro-4-pyridinyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 3608036
N-[4-(4-chloro-2-nitrophenyl)piperazine-1-carbothioyl]-4-methylbenzamide
CID 2893589
(4-chlorophenyl)-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]methanone
CID 1438183
N-[(4-chlorophenyl)methyl]-4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioamide
CID 2208118
1-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-2-methylpropan-1-one
CID 26202318
(2,4-dichlorophenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 4807172
N-(4-chlorobenzoyl)-4-methylbenzamide
CID 122212331
N-(2,5-dimethylphenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8659830

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide?
The IUPAC name of N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide (CID 3308203) is N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide.
What is the SMILES notation for N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide?
The canonical SMILES for N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide is Cc1ccc(C(=O)NC(=S)N2CCN(S(=O)(=O)c3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide?
The InChIKey is OJKPSLPDHBITNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN3O3S2/c1-14-2-4-15(5-3-14)18(24)21-19(27)22-10-12-23(13-11-22)28(25,26)17-8-6-16(20)7-9-17/h2-9H,10-13H2,1H3,(H,21,24,27).
What are the key properties of N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide?
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide has a molecular weight of 437.97 g/mol, XLogP of 2.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide is sourced from PubChem (CID 3308203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).