tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate

C16H23BrN2O4S — CID 66570173

IUPACtert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
SMILESCC1CN(S(=O)(=O)c2cccc(Br)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrN2O4S/c1-12-11-18(8-9-19(12)15(20)23-16(2,3)4)24(21,22)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeyGIPVKJGQWJCVQB-UHFFFAOYSA-N
MW419.34 g/mol
LogP3.08
Rot. Bonds2

About tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate

tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate (PubChem CID 66570173) has the molecular formula C16H23BrN2O4S and a molecular weight of 419.34 g/mol. Its IUPAC name is tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
PubChem CID66570173
Molecular FormulaC16H23BrN2O4S
Molecular Weight419.34 g/mol
Exact Mass418.06
IUPAC Nametert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
SMILESCC1CN(S(=O)(=O)c2cccc(Br)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H23BrN2O4S/c1-12-11-18(8-9-19(12)15(20)23-16(2,3)4)24(21,22)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3
InChIKeyGIPVKJGQWJCVQB-UHFFFAOYSA-N
XLogP3.08
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.34
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl (2R)-4-[4-amino-3-(trifluoromethyl)phenyl]sulfonyl-2-methylpiperazine-1-carboxylate
CID 170459178
tert-butyl N-[1-(3-bromophenyl)sulfonylpiperidin-4-yl]carbamate
CID 164556892
tert-butyl N-[[1-(3-bromophenyl)sulfonylazetidin-3-yl]methyl]carbamate
CID 155385811
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl 3-(3-bromophenyl)sulfonylpiperidine-1-carboxylate
CID 53425159
tert-butyl (2S,5R)-4-(3-fluorophenyl)sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 142382073
tert-butyl (2R)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180604
tert-butyl (2S)-2-methyl-4-[3-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]sulfonylpiperazine-1-carboxylate
CID 165180601
4-(3-bromophenyl)sulfonyl-2-methyl-1-(3-methylphenyl)piperazine
CID 3393919
tert-butyl 2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 71634951
tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 97177083

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate (CID 66570173) is tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate is CC1CN(S(=O)(=O)c2cccc(Br)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate?
The InChIKey is GIPVKJGQWJCVQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN2O4S/c1-12-11-18(8-9-19(12)15(20)23-16(2,3)4)24(21,22)14-7-5-6-13(17)10-14/h5-7,10,12H,8-9,11H2,1-4H3.
What are the key properties of tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate?
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate has a molecular weight of 419.34 g/mol, XLogP of 3.08, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 66570173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).