N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

C18H27N3O4S — CID 53383306

IUPACN-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC(C)CN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H27N3O4S/c1-14(2)11-21-16(22)12-20(26(4,24)25)13-18(21,3)17(23)19-10-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,19,23)
InChIKeyXYDUVJKVHNKYHH-UHFFFAOYSA-N
MW381.50 g/mol
LogP0.82
Rot. Bonds6

About N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide

N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (PubChem CID 53383306) has the molecular formula C18H27N3O4S and a molecular weight of 381.50 g/mol. Its IUPAC name is N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
PubChem CID53383306
Molecular FormulaC18H27N3O4S
Molecular Weight381.50 g/mol
Exact Mass381.17
IUPAC NameN-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide
SMILESCC(C)CN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCc1ccccc1
InChIInChI=1S/C18H27N3O4S/c1-14(2)11-21-16(22)12-20(26(4,24)25)13-18(21,3)17(23)19-10-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,19,23)
InChIKeyXYDUVJKVHNKYHH-UHFFFAOYSA-N
XLogP0.82
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The IUPAC name of N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide (CID 53383306) is N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide.
What is the SMILES notation for N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The canonical SMILES for N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is CC(C)CN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
The InChIKey is XYDUVJKVHNKYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O4S/c1-14(2)11-21-16(22)12-20(26(4,24)25)13-18(21,3)17(23)19-10-15-8-6-5-7-9-15/h5-9,14H,10-13H2,1-4H3,(H,19,23).
What are the key properties of N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide?
N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 0.82, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-methyl-1-(2-methylpropyl)-4-methylsulfonyl-6-oxopiperazine-2-carboxamide is sourced from PubChem (CID 53383306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).