N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide

C27H28BrClFN3O3S — CID 166347596

IUPACN-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
SMILESCc1cc(Br)cc(C)c1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H28BrClFN3O3S/c1-18-14-21(28)15-19(2)24(18)17-31(3)27(34)20-4-9-25(29)26(16-20)37(35,36)33-12-10-32(11-13-33)23-7-5-22(30)6-8-23/h4-9,14-16H,10-13,17H2,1-3H3
InChIKeyHYRUEEONOQPYOA-UHFFFAOYSA-N
MW608.96 g/mol
LogP5.64
Rot. Bonds6

About N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide

N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide (PubChem CID 166347596) has the molecular formula C27H28BrClFN3O3S and a molecular weight of 608.96 g/mol. Its IUPAC name is N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
PubChem CID166347596
Molecular FormulaC27H28BrClFN3O3S
Molecular Weight608.96 g/mol
Exact Mass607.07
IUPAC NameN-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide
SMILESCc1cc(Br)cc(C)c1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C27H28BrClFN3O3S/c1-18-14-21(28)15-19(2)24(18)17-31(3)27(34)20-4-9-25(29)26(16-20)37(35,36)33-12-10-32(11-13-33)23-7-5-22(30)6-8-23/h4-9,14-16H,10-13,17H2,1-3H3
InChIKeyHYRUEEONOQPYOA-UHFFFAOYSA-N
XLogP5.64
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.96
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide (CID 166347596) is N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide is Cc1cc(Br)cc(C)c1CN(C)C(=O)c1ccc(Cl)c(S(=O)(=O)N2CCN(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
The InChIKey is HYRUEEONOQPYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrClFN3O3S/c1-18-14-21(28)15-19(2)24(18)17-31(3)27(34)20-4-9-25(29)26(16-20)37(35,36)33-12-10-32(11-13-33)23-7-5-22(30)6-8-23/h4-9,14-16H,10-13,17H2,1-3H3.
What are the key properties of N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide?
N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide has a molecular weight of 608.96 g/mol, XLogP of 5.64, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromo-2,6-dimethylphenyl)methyl]-4-chloro-3-[4-(4-fluorophenyl)piperazin-1-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 166347596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).