(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine

C11H15BrN2O2S — CID 104976426

IUPAC(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(Br)c2)CCN1
InChIInChI=1S/C11H15BrN2O2S/c1-9-8-14(6-5-13-9)17(15,16)11-4-2-3-10(12)7-11/h2-4,7,9,13H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyNKNFPTRKGWJHGD-VIFPVBQESA-N
MW319.22 g/mol
LogP1.43
Rot. Bonds2

About (3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine

(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine (PubChem CID 104976426) has the molecular formula C11H15BrN2O2S and a molecular weight of 319.22 g/mol. Its IUPAC name is (3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine.

Molecular Properties

Compound Name(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
PubChem CID104976426
Molecular FormulaC11H15BrN2O2S
Molecular Weight319.22 g/mol
Exact Mass318.00
IUPAC Name(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine
SMILESC[C@H]1CN(S(=O)(=O)c2cccc(Br)c2)CCN1
InChIInChI=1S/C11H15BrN2O2S/c1-9-8-14(6-5-13-9)17(15,16)11-4-2-3-10(12)7-11/h2-4,7,9,13H,5-6,8H2,1H3/t9-/m0/s1
InChIKeyNKNFPTRKGWJHGD-VIFPVBQESA-N
XLogP1.43
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.22
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-[(3R)-3-methylpiperazin-1-yl]sulfonylbenzenesulfonamide
CID 104975055
1-(3-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981991
1-(benzenesulfonyl)-3-methylpiperazine;hydrochloride
CID 66582417
(3S)-3-methyl-1-(3-nitrophenyl)sulfonylpiperazine
CID 104976600
1-(4-bromo-3-fluorophenyl)sulfonyl-3-methylpiperazine
CID 103829007
(3S)-1-(3-bromo-4-chlorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713062
(3S)-3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine
CID 104976476
3-methyl-1-[3-(trifluoromethoxy)phenyl]sulfonylpiperazine;hydrochloride
CID 119982212
(4aS,8aS)-2-(3-bromophenyl)sulfonyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 11926600
1-(4-bromo-2-methylphenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120710377
(3S)-1-(4-bromo-2-fluorophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 120713063
1-(3-bromo-4-nitrophenyl)sulfonyl-3-methylpiperazine;hydrochloride
CID 119981813

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine?
The IUPAC name of (3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine (CID 104976426) is (3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine.
What is the SMILES notation for (3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine?
The canonical SMILES for (3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine is C[C@H]1CN(S(=O)(=O)c2cccc(Br)c2)CCN1.
What is the InChIKey of (3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine?
The InChIKey is NKNFPTRKGWJHGD-VIFPVBQESA-N. The full InChI is InChI=1S/C11H15BrN2O2S/c1-9-8-14(6-5-13-9)17(15,16)11-4-2-3-10(12)7-11/h2-4,7,9,13H,5-6,8H2,1H3/t9-/m0/s1.
What are the key properties of (3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine?
(3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine has a molecular weight of 319.22 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(3-bromophenyl)sulfonyl-3-methylpiperazine is sourced from PubChem (CID 104976426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).