N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide

C17H27N3O3S — CID 110811178

IUPACN-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C17H27N3O3S/c1-17(2,3)18-16(21)19-10-12-20(13-11-19)24(22,23)14-9-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,18,21)
InChIKeyIBLJCVKPQAJTGE-UHFFFAOYSA-N
MW353.49 g/mol
LogP1.68
Rot. Bonds4

About N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide

N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide (PubChem CID 110811178) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide.

Molecular Properties

Compound NameN-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide
PubChem CID110811178
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC NameN-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide
SMILESCC(C)(C)NC(=O)N1CCN(S(=O)(=O)CCc2ccccc2)CC1
InChIInChI=1S/C17H27N3O3S/c1-17(2,3)18-16(21)19-10-12-20(13-11-19)24(22,23)14-9-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,18,21)
InChIKeyIBLJCVKPQAJTGE-UHFFFAOYSA-N
XLogP1.68
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 4-(2-phenylethylsulfonyl)piperazine-1-carboxylate
CID 110818523
methyl 4-(2-phenylethylsulfonyl)-1,4-diazepane-1-carboxylate
CID 110799069
N-tert-butyl-4-[(2-methylphenyl)methylsulfonyl]-1,4-diazepane-1-carboxamide
CID 110812024
1-pentyl-4-(2-phenylethylsulfonyl)piperazine
CID 113075151
4-(2-methoxyethylsulfonyl)-N-phenylpiperazine-1-carboxamide
CID 110346706
[4-(2-phenylethylsulfonyl)piperazin-1-yl]-pyridin-3-ylmethanone
CID 110364647
1-ethylsulfonyl-4-(3-phenylpropylsulfonyl)piperazine
CID 110819016
N-[2-(4-methylpiperazin-1-yl)sulfonylethyl]-3-phenylpropanamide
CID 110345257
N-tert-butyl-4-(2-cyanophenyl)sulfonylpiperazine-1-carboxamide
CID 110811220
4-benzyl-N-tert-butyl-3-methylpiperazine-1-carboxamide
CID 70933120
(2-methylphenyl)-[4-(3-phenylpropylsulfonyl)piperazin-1-yl]methanone
CID 110365415
N-tert-butyl-4-(4-chlorophenyl)sulfonylpiperazine-1-carboxamide
CID 110811078

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide?
The IUPAC name of N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide (CID 110811178) is N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide.
What is the SMILES notation for N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide?
The canonical SMILES for N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide is CC(C)(C)NC(=O)N1CCN(S(=O)(=O)CCc2ccccc2)CC1.
What is the InChIKey of N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide?
The InChIKey is IBLJCVKPQAJTGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-17(2,3)18-16(21)19-10-12-20(13-11-19)24(22,23)14-9-15-7-5-4-6-8-15/h4-8H,9-14H2,1-3H3,(H,18,21).
What are the key properties of N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide?
N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-(2-phenylethylsulfonyl)piperazine-1-carboxamide is sourced from PubChem (CID 110811178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).