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

C25H24BrClN4O3S2 — CID 17091987

IUPAC3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=S)NC(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C25H24BrClN4O3S2/c1-17-8-10-20(11-9-17)36(33,34)31-14-12-30(13-15-31)23-21(27)6-3-7-22(23)28-25(35)29-24(32)18-4-2-5-19(26)16-18/h2-11,16H,12-15H2,1H3,(H2,28,29,32,35)
InChIKeyQYNGEHDTHBQNOG-UHFFFAOYSA-N
MW607.98 g/mol
LogP5.05
Rot. Bonds5

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

3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide (PubChem CID 17091987) has the molecular formula C25H24BrClN4O3S2 and a molecular weight of 607.98 g/mol. Its IUPAC name is 3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide.

Molecular Properties

Compound Name3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide
PubChem CID17091987
Molecular FormulaC25H24BrClN4O3S2
Molecular Weight607.98 g/mol
Exact Mass606.02
IUPAC Name3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide
SMILESCc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=S)NC(=O)c3cccc(Br)c3)CC2)cc1
InChIInChI=1S/C25H24BrClN4O3S2/c1-17-8-10-20(11-9-17)36(33,34)31-14-12-30(13-15-31)23-21(27)6-3-7-22(23)28-25(35)29-24(32)18-4-2-5-19(26)16-18/h2-11,16H,12-15H2,1H3,(H2,28,29,32,35)
InChIKeyQYNGEHDTHBQNOG-UHFFFAOYSA-N
XLogP5.05
TPSA81.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.98
LogP ≤ 55.05
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-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 17091981
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
3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17091638
3-bromo-N-[(3-chloro-2-morpholin-4-ylphenyl)carbamothioyl]benzamide
CID 3312197
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-methoxybenzamide
CID 17091633
4-bromo-N-[[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 4566183
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3,4-dimethylbenzamide
CID 5252779
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-methoxynaphthalene-2-carboxamide
CID 17092370
2-chloro-N-[(3-chloro-2-piperidin-1-ylphenyl)carbamothioyl]-4-methylbenzamide
CID 2219034
N-[(3-chloro-2-pyrrolidin-1-ylphenyl)carbamothioyl]-3-fluorobenzamide
CID 4032588
N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-2-(4-chlorophenyl)acetamide
CID 17092364

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide?
The IUPAC name of 3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide (CID 17091987) is 3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide.
What is the SMILES notation for 3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide?
The canonical SMILES for 3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide is Cc1ccc(S(=O)(=O)N2CCN(c3c(Cl)cccc3NC(=S)NC(=O)c3cccc(Br)c3)CC2)cc1.
What is the InChIKey of 3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide?
The InChIKey is QYNGEHDTHBQNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24BrClN4O3S2/c1-17-8-10-20(11-9-17)36(33,34)31-14-12-30(13-15-31)23-21(27)6-3-7-22(23)28-25(35)29-24(32)18-4-2-5-19(26)16-18/h2-11,16H,12-15H2,1H3,(H2,28,29,32,35).
What are the key properties of 3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide?
3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide has a molecular weight of 607.98 g/mol, XLogP of 5.05, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide is sourced from PubChem (CID 17091987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).