(2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine

C17H17BrClFN2O2S — CID 57418331

IUPAC(2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2Cl)CCN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C17H17BrClFN2O2S/c1-12-11-21(17-6-5-14(20)10-16(17)19)7-8-22(12)25(23,24)15-4-2-3-13(18)9-15/h2-6,9-10,12H,7-8,11H2,1H3/t12-/m1/s1
InChIKeyISVLAFCDONJUGP-GFCCVEGCSA-N
MW447.76 g/mol
LogP4.14
Rot. Bonds3

About (2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine

(2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine (PubChem CID 57418331) has the molecular formula C17H17BrClFN2O2S and a molecular weight of 447.76 g/mol. Its IUPAC name is (2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine.

Molecular Properties

Compound Name(2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine
PubChem CID57418331
Molecular FormulaC17H17BrClFN2O2S
Molecular Weight447.76 g/mol
Exact Mass445.99
IUPAC Name(2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine
SMILESC[C@@H]1CN(c2ccc(F)cc2Cl)CCN1S(=O)(=O)c1cccc(Br)c1
InChIInChI=1S/C17H17BrClFN2O2S/c1-12-11-21(17-6-5-14(20)10-16(17)19)7-8-22(12)25(23,24)15-4-2-3-13(18)9-15/h2-6,9-10,12H,7-8,11H2,1H3/t12-/m1/s1
InChIKeyISVLAFCDONJUGP-GFCCVEGCSA-N
XLogP4.14
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.76
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(4-Chlorophenyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 985365
3-chloro-4-[4-(4-fluorophenyl)sulfonyl-1-piperazinyl]-N,N-dimethylbenzenesulfonamide
CID 652727
1-(3-Chlorophenyl)-4-(4-fluorobenzenesulfonyl)piperazine
CID 1068546
1-[(4-Bromophenyl)sulfonyl]-4-(2-fluorophenyl)piperazine
CID 1332328
1-[(4-Chlorophenyl)sulfonyl]-4-(2-fluorophenyl)piperazine
CID 1316296
1-(3-Bromobenzenesulfonyl)-4-(4-fluorophenyl)piperazine
CID 3722997
1-(2,5-Dichlorophenyl)-4-[(4-fluorophenyl)sulfonyl]piperazine
CID 1263059
1-[(2,5-Dibromophenyl)sulfonyl]-4-(4-fluorophenyl)piperazine
CID 1282977
1-[(2-Chlorophenyl)sulfonyl]-4-(2-fluorophenyl)piperazine
CID 17430480
Cambridge id 5617075
CID 21204434
1-(2-Bromophenyl)sulfonyl-4-(4-fluorophenyl)piperazine
CID 3421404
1-(3-Bromophenyl)sulfonyl-4-(2-fluorophenyl)piperazine
CID 3684430

Frequently Asked Questions

What is the IUPAC name of (2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine?
The IUPAC name of (2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine (CID 57418331) is (2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine.
What is the SMILES notation for (2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine?
The canonical SMILES for (2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine is C[C@@H]1CN(c2ccc(F)cc2Cl)CCN1S(=O)(=O)c1cccc(Br)c1.
What is the InChIKey of (2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine?
The InChIKey is ISVLAFCDONJUGP-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H17BrClFN2O2S/c1-12-11-21(17-6-5-14(20)10-16(17)19)7-8-22(12)25(23,24)15-4-2-3-13(18)9-15/h2-6,9-10,12H,7-8,11H2,1H3/t12-/m1/s1.
What are the key properties of (2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine?
(2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine has a molecular weight of 447.76 g/mol, XLogP of 4.14, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-(3-bromophenyl)sulfonyl-4-(2-chloro-4-fluorophenyl)-2-methylpiperazine is sourced from PubChem (CID 57418331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).