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

C25H25BrClN3O4S — CID 17091638

IUPAC3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br
InChIInChI=1S/C25H25BrClN3O4S/c1-17-6-9-19(10-7-17)35(32,33)30-14-12-29(13-15-30)24-21(27)4-3-5-22(24)28-25(31)18-8-11-23(34-2)20(26)16-18/h3-11,16H,12-15H2,1-2H3,(H,28,31)
InChIKeyMOOWNFSJLZPPJL-UHFFFAOYSA-N
MW578.92 g/mol
LogP5.18
Rot. Bonds6

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

3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide (PubChem CID 17091638) has the molecular formula C25H25BrClN3O4S and a molecular weight of 578.92 g/mol. Its IUPAC name is 3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide
PubChem CID17091638
Molecular FormulaC25H25BrClN3O4S
Molecular Weight578.92 g/mol
Exact Mass577.04
IUPAC Name3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br
InChIInChI=1S/C25H25BrClN3O4S/c1-17-6-9-19(10-7-17)35(32,33)30-14-12-29(13-15-30)24-21(27)4-3-5-22(24)28-25(31)18-8-11-23(34-2)20(26)16-18/h3-11,16H,12-15H2,1-2H3,(H,28,31)
InChIKeyMOOWNFSJLZPPJL-UHFFFAOYSA-N
XLogP5.18
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.92
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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
3-bromo-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]benzamide
CID 17091987
3-chloro-N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methylbenzamide
CID 17091981
3-bromo-N-[3-chloro-2-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-4-methoxybenzamide
CID 17128996
N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-methoxybenzamide
CID 17091998
3-bromo-N-[3-chloro-2-[4-(4-methylbenzoyl)piperazin-1-yl]phenyl]-4-ethoxybenzamide
CID 17066254
N-[[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]carbamothioyl]-4-ethoxybenzamide
CID 17092007
(E)-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 43913958
1-(2-bromo-6-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine
CID 169336690
N-[3-chloro-2-(4-ethylpiperazin-1-yl)phenyl]-3,4-dimethoxybenzamide
CID 5021302
N-(3-chloro-2-piperidin-1-ylphenyl)-4-methylbenzamide
CID 952476

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide?
The IUPAC name of 3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide (CID 17091638) is 3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide.
What is the SMILES notation for 3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide?
The canonical SMILES for 3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide is COc1ccc(C(=O)Nc2cccc(Cl)c2N2CCN(S(=O)(=O)c3ccc(C)cc3)CC2)cc1Br.
What is the InChIKey of 3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide?
The InChIKey is MOOWNFSJLZPPJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN3O4S/c1-17-6-9-19(10-7-17)35(32,33)30-14-12-29(13-15-30)24-21(27)4-3-5-22(24)28-25(31)18-8-11-23(34-2)20(26)16-18/h3-11,16H,12-15H2,1-2H3,(H,28,31).
What are the key properties of 3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide?
3-bromo-N-[3-chloro-2-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]phenyl]-4-methoxybenzamide has a molecular weight of 578.92 g/mol, XLogP of 5.18, 6 rotatable bonds, 1 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]-4-methoxybenzamide is sourced from PubChem (CID 17091638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).