tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate

C17H25BrN2O4S — CID 71634944

IUPACtert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(S(=O)(=O)Cc2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O4S/c1-13-11-19(9-10-20(13)16(21)24-17(2,3)4)25(22,23)12-14-5-7-15(18)8-6-14/h5-8,13H,9-12H2,1-4H3
InChIKeyLDECCLLQPWWLSM-UHFFFAOYSA-N
MW433.37 g/mol
LogP3.22
Rot. Bonds3

About tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate

tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 71634944) has the molecular formula C17H25BrN2O4S and a molecular weight of 433.37 g/mol. Its IUPAC name is tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
PubChem CID71634944
Molecular FormulaC17H25BrN2O4S
Molecular Weight433.37 g/mol
Exact Mass432.07
IUPAC Nametert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
SMILESCC1CN(S(=O)(=O)Cc2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25BrN2O4S/c1-13-11-19(9-10-20(13)16(21)24-17(2,3)4)25(22,23)12-14-5-7-15(18)8-6-14/h5-8,13H,9-12H2,1-4H3
InChIKeyLDECCLLQPWWLSM-UHFFFAOYSA-N
XLogP3.22
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.37
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate (CID 71634944) is tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate is CC1CN(S(=O)(=O)Cc2ccc(Br)cc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is LDECCLLQPWWLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25BrN2O4S/c1-13-11-19(9-10-20(13)16(21)24-17(2,3)4)25(22,23)12-14-5-7-15(18)8-6-14/h5-8,13H,9-12H2,1-4H3.
What are the key properties of tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate?
tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 433.37 g/mol, XLogP of 3.22, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(4-bromophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 71634944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).