tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate

C18H28N2O4S — CID 97177083

IUPACtert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
SMILESCc1ccccc1CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C18H28N2O4S/c1-14-8-6-7-9-16(14)13-25(22,23)19-10-11-20(15(2)12-19)17(21)24-18(3,4)5/h6-9,15H,10-13H2,1-5H3/t15-/m0/s1
InChIKeyYMYWMPZBVHVNLK-HNNXBMFYSA-N
MW368.50 g/mol
LogP2.77
Rot. Bonds3

About tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate

tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate (PubChem CID 97177083) has the molecular formula C18H28N2O4S and a molecular weight of 368.50 g/mol. Its IUPAC name is tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
PubChem CID97177083
Molecular FormulaC18H28N2O4S
Molecular Weight368.50 g/mol
Exact Mass368.18
IUPAC Nametert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
SMILESCc1ccccc1CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1
InChIInChI=1S/C18H28N2O4S/c1-14-8-6-7-9-16(14)13-25(22,23)19-10-11-20(15(2)12-19)17(21)24-18(3,4)5/h6-9,15H,10-13H2,1-5H3/t15-/m0/s1
InChIKeyYMYWMPZBVHVNLK-HNNXBMFYSA-N
XLogP2.77
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.50
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate
CID 71634951
tert-butyl (2S)-4-[(3-chlorophenyl)methylsulfonyl]-2-methylpiperazine-1-carboxylate
CID 97177065
tert-butyl 4-(3-bromophenyl)sulfonyl-2-methylpiperazine-1-carboxylate
CID 66570173
tert-butyl (3R)-4-[(2-fluorophenyl)methylsulfonyl]-3-methylpiperazine-1-carboxylate
CID 97177218
1-benzyl-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110393933
1-(3-methoxypropyl)-2,6-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110413068
tert-butyl (2R)-4-[3-(2-bromophenyl)propyl]-2-methylpiperazine-1-carboxylate
CID 169408791
tert-butyl 3-[(2-methylphenyl)methyl]azetidine-1-carboxylate
CID 156785826
tert-butyl 4-(2-ethenyl-3-methylbenzoyl)-2-methylpiperazine-1-carboxylate
CID 169452467
(2S)-1,4-bis[(2-chlorophenyl)methylsulfonyl]-2-methylpiperazine
CID 41301352
tert-butyl (2S)-4-[(3-ethoxycarbonyl-2-iodophenyl)methyl]-2-methylpiperazine-1-carboxylate
CID 169449808
1-[(2-methylphenyl)methyl]-4-[(2-methylphenyl)methylsulfonyl]piperazine
CID 110398861

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate (CID 97177083) is tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate is Cc1ccccc1CS(=O)(=O)N1CCN(C(=O)OC(C)(C)C)[C@@H](C)C1.
What is the InChIKey of tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate?
The InChIKey is YMYWMPZBVHVNLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H28N2O4S/c1-14-8-6-7-9-16(14)13-25(22,23)19-10-11-20(15(2)12-19)17(21)24-18(3,4)5/h6-9,15H,10-13H2,1-5H3/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate?
tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate has a molecular weight of 368.50 g/mol, XLogP of 2.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-methyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-carboxylate is sourced from PubChem (CID 97177083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).