3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide

C26H26Cl2N4O3S2 — CID 17091981

IUPAC3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=S)NC(=O)c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C26H26Cl2N4O3S2/c1-17-6-10-20(11-7-17)37(34,35)32-14-12-31(13-15-32)24-21(27)4-3-5-23(24)29-26(36)30-25(33)19-9-8-18(2)22(28)16-19/h3-11,16H,12-15H2,1-2H3,(H2,29,30,33,36)
InChIKeyVGCAQHKEZVQVFV-UHFFFAOYSA-N
MW577.56 g/mol
LogP5.25
Rot. Bonds5

About 3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide

3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide (PubChem CID 17091981) has the molecular formula C26H26Cl2N4O3S2 and a molecular weight of 577.56 g/mol. Its IUPAC name is 3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide.

Molecular Properties

Compound Name3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
PubChem CID17091981
Molecular FormulaC26H26Cl2N4O3S2
Molecular Weight577.56 g/mol
Exact Mass576.08
IUPAC Name3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=S)NC(=O)c3ccc(C)c(Cl)c3)CC2)cc1
InChIInChI=1S/C26H26Cl2N4O3S2/c1-17-6-10-20(11-7-17)37(34,35)32-14-12-31(13-15-32)24-21(27)4-3-5-23(24)29-26(36)30-25(33)19-9-8-18(2)22(28)16-19/h3-11,16H,12-15H2,1-2H3,(H2,29,30,33,36)
InChIKeyVGCAQHKEZVQVFV-UHFFFAOYSA-N
XLogP5.25
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500577.56
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17091987
N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17091998
N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17092007
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17091638
3,4-dichloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]benzamide
CID 4030604
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17091633
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17092370
2,5-dichloro-N-[[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 43914018
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 17092364
3-chloro-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]-4-methoxybenzamide
CID 3384413
2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide
CID 2219034

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The IUPAC name of 3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide (CID 17091981) is 3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide.
What is the SMILES notation for 3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The canonical SMILES for 3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide is Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=S)NC(=O)c3ccc(C)c(Cl)c3)CC2)cc1.
What is the InChIKey of 3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
The InChIKey is VGCAQHKEZVQVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O3S2/c1-17-6-10-20(11-7-17)37(34,35)32-14-12-31(13-15-32)24-21(27)4-3-5-23(24)29-26(36)30-25(33)19-9-8-18(2)22(28)16-19/h3-11,16H,12-15H2,1-2H3,(H2,29,30,33,36).
What are the key properties of 3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide?
3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide has a molecular weight of 577.56 g/mol, XLogP of 5.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide is sourced from PubChem (CID 17091981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).