[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone

C18H18BrClN2O3S — CID 26905522

IUPAC[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1Br
InChIInChI=1S/C18H18BrClN2O3S/c1-13-11-16(5-6-17(13)19)26(24,25)22-9-7-21(8-10-22)18(23)14-3-2-4-15(20)12-14/h2-6,11-12H,7-10H2,1H3
InChIKeySRJHGJVKEKBLSK-UHFFFAOYSA-N
MW457.78 g/mol
LogP3.56
Rot. Bonds3

About [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone

[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone (PubChem CID 26905522) has the molecular formula C18H18BrClN2O3S and a molecular weight of 457.78 g/mol. Its IUPAC name is [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone.

Molecular Properties

Compound Name[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone
PubChem CID26905522
Molecular FormulaC18H18BrClN2O3S
Molecular Weight457.78 g/mol
Exact Mass455.99
IUPAC Name[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone
SMILESCc1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1Br
InChIInChI=1S/C18H18BrClN2O3S/c1-13-11-16(5-6-17(13)19)26(24,25)22-9-7-21(8-10-22)18(23)14-3-2-4-15(20)12-14/h2-6,11-12H,7-10H2,1H3
InChIKeySRJHGJVKEKBLSK-UHFFFAOYSA-N
XLogP3.56
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.78
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(4-bromo-3-methylphenyl)piperazin-1-yl]-(3-chlorophenyl)methanone
CID 113079578
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(3-fluorophenyl)methanone
CID 39636324
(3-chlorophenyl)-[4-(2,6-dichlorophenyl)sulfonylpiperazin-1-yl]methanone
CID 26181358
(3-aminophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 119678940
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(4-pyrazol-1-ylphenyl)methanone
CID 17445214
(3-chlorophenyl)-[4-(2-methoxy-4,5-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 108567986
ethyl 4-(4-bromo-3-methylphenyl)sulfonylpiperazine-1-carboxylate
CID 26947788
6-[4-(3-chlorobenzoyl)piperazin-1-yl]sulfonyl-3-ethyl-1,3-benzoxazol-2-one
CID 53121288
[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 7408927
[4-(3-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]-(4-methylphenyl)methanone
CID 39696465
1-(4-bromo-3-methylphenyl)sulfonyl-4-(2-chlorophenyl)piperazine
CID 26947991
(2,4-dichlorophenyl)-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27562835

Frequently Asked Questions

What is the IUPAC name of [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone?
The IUPAC name of [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone (CID 26905522) is [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone.
What is the SMILES notation for [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone?
The canonical SMILES for [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone is Cc1cc(S(=O)(=O)N2CCN(C(=O)c3cccc(Cl)c3)CC2)ccc1Br.
What is the InChIKey of [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone?
The InChIKey is SRJHGJVKEKBLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrClN2O3S/c1-13-11-16(5-6-17(13)19)26(24,25)22-9-7-21(8-10-22)18(23)14-3-2-4-15(20)12-14/h2-6,11-12H,7-10H2,1H3.
What are the key properties of [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone?
[4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone has a molecular weight of 457.78 g/mol, XLogP of 3.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-bromo-3-methylphenyl)sulfonylpiperazin-1-yl]-(3-chlorophenyl)methanone is sourced from PubChem (CID 26905522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).