tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate

C17H25ClN2O4S — CID 97177065

IUPACtert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(S(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN2O4S/c1-13-11-19(8-9-20(13)16(21)24-17(2,3)4)25(22,23)12-14-6-5-7-15(18)10-14/h5-7,10,13H,8-9,11-12H2,1-4H3/t13-/m0/s1
InChIKeyOQORNGJRYWYYEH-ZDUSSCGKSA-N
MW388.92 g/mol
LogP3.11
Rot. Bonds3

About tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate

tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate (PubChem CID 97177065) has the molecular formula C17H25ClN2O4S and a molecular weight of 388.92 g/mol. Its IUPAC name is tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
PubChem CID97177065
Molecular FormulaC17H25ClN2O4S
Molecular Weight388.92 g/mol
Exact Mass388.12
IUPAC Nametert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
SMILESC[C@H]1CN(S(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C17H25ClN2O4S/c1-13-11-19(8-9-20(13)16(21)24-17(2,3)4)25(22,23)12-14-6-5-7-15(18)10-14/h5-7,10,13H,8-9,11-12H2,1-4H3/t13-/m0/s1
InChIKeyOQORNGJRYWYYEH-ZDUSSCGKSA-N
XLogP3.11
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.92
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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
tert-butyl N-[1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]carbamate
CID 71632046
tert-butyl N-[[1-[(3-chlorophenyl)methylsulfonyl]piperidin-4-yl]methyl]carbamate
CID 71632534
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl 4-[[(3-chlorophenyl)methylsulfonylamino]methyl]piperidine-1-carboxylate
CID 71630261
tert-butyl (3aR,6aS)-5-[2-(3-chlorophenyl)ethylsulfonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-2-carboxylate
CID 118270811
tert-butyl 3-[(3-chlorophenyl)methylsulfonyl-methylamino]piperidine-1-carboxylate
CID 71646987
tert-butyl 4-[(4-chlorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 71635039
methyl 1-[(3-chlorophenyl)methylsulfonyl]piperidine-3-carboxylate
CID 91671575
tert-butyl (3R)-3-[(3-chlorophenyl)methylsulfonylamino]piperidine-1-carboxylate
CID 97171783
tert-butyl (2R)-4-[3-(hydroxymethyl)phenyl]-2-methylpiperazine-1-carboxylate
CID 166624874

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate (CID 97177065) is tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate is C[C@H]1CN(S(=O)(=O)Cc2cccc(Cl)c2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate?
The InChIKey is OQORNGJRYWYYEH-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H25ClN2O4S/c1-13-11-19(8-9-20(13)16(21)24-17(2,3)4)25(22,23)12-14-6-5-7-15(18)10-14/h5-7,10,13H,8-9,11-12H2,1-4H3/t13-/m0/s1.
What are the key properties of tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate?
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate has a molecular weight of 388.92 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate is sourced from PubChem (CID 97177065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).