tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate

C17H24Cl2N2O4S — CID 97177214

IUPACtert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H24Cl2N2O4S/c1-12-10-20(16(22)25-17(2,3)4)8-9-21(12)26(23,24)11-13-14(18)6-5-7-15(13)19/h5-7,12H,8-11H2,1-4H3/t12-/m1/s1
InChIKeyKZQVMCPGNYMROL-GFCCVEGCSA-N
MW423.36 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate

tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate (PubChem CID 97177214) has the molecular formula C17H24Cl2N2O4S and a molecular weight of 423.36 g/mol. Its IUPAC name is tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
PubChem CID97177214
Molecular FormulaC17H24Cl2N2O4S
Molecular Weight423.36 g/mol
Exact Mass422.08
IUPAC Nametert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1c(Cl)cccc1Cl
InChIInChI=1S/C17H24Cl2N2O4S/c1-12-10-20(16(22)25-17(2,3)4)8-9-21(12)26(23,24)11-13-14(18)6-5-7-15(13)19/h5-7,12H,8-11H2,1-4H3/t12-/m1/s1
InChIKeyKZQVMCPGNYMROL-GFCCVEGCSA-N
XLogP3.76
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.36
LogP ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039
tert-butyl (3R)-4-[(2-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177218
tert-butyl 4-[(4-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635040
tert-butyl 4-[(2,6-dichlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71647204
tert-butyl (3S)-3-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97172360
tert-butyl (3R)-4-(3-chlorophenyl)-3-methylpiperazine-1-carboxylate
CID 150433526
tert-butyl (3S)-4-(3-bromophenyl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 67044958
tert-butyl (3S)-4-(4-chloroisoquinolin-5-yl)sulfonyl-3-methyl-1,4-diazocane-1-carboxylate
CID 59684351
tert-butyl 4-[2-(aminomethyl)-3-chlorophenyl]piperazine-1-carboxylate
CID 104933388
tert-butyl (3S)-4-(5-bromothiophen-2-yl)sulfonyl-3-methylpiperazine-1-carboxylate
CID 86329240
tert-butyl (2S)-2-[[(2,6-dichlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 97173532
tert-butyl 6-[(2,6-dichlorophenyl)methylamino]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 107238354

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate (CID 97177214) is tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)CCN1S(=O)(=O)Cc1c(Cl)cccc1Cl.
What is the InChIKey of tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate?
The InChIKey is KZQVMCPGNYMROL-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H24Cl2N2O4S/c1-12-10-20(16(22)25-17(2,3)4)8-9-21(12)26(23,24)11-13-14(18)6-5-7-15(13)19/h5-7,12H,8-11H2,1-4H3/t12-/m1/s1.
What are the key properties of tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate?
tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate has a molecular weight of 423.36 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-4-[(2,6-dichlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate is sourced from PubChem (CID 97177214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).