2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide

C15H29N3O4S — CID 53383313

IUPAC2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide
SMILESCCC(C)CN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NC(C)C
InChIInChI=1S/C15H29N3O4S/c1-7-12(4)8-18-13(19)9-17(23(6,21)22)10-15(18,5)14(20)16-11(2)3/h11-12H,7-10H2,1-6H3,(H,16,20)
InChIKeyHWGVIAHXAHYTLS-UHFFFAOYSA-N
MW347.48 g/mol
LogP0.42
Rot. Bonds6

About 2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide

2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide (PubChem CID 53383313) has the molecular formula C15H29N3O4S and a molecular weight of 347.48 g/mol. Its IUPAC name is 2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide.

Molecular Properties

Compound Name2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide
PubChem CID53383313
Molecular FormulaC15H29N3O4S
Molecular Weight347.48 g/mol
Exact Mass347.19
IUPAC Name2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide
SMILESCCC(C)CN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NC(C)C
InChIInChI=1S/C15H29N3O4S/c1-7-12(4)8-18-13(19)9-17(23(6,21)22)10-15(18,5)14(20)16-11(2)3/h11-12H,7-10H2,1-6H3,(H,16,20)
InChIKeyHWGVIAHXAHYTLS-UHFFFAOYSA-N
XLogP0.42
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.48
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide?
The IUPAC name of 2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide (CID 53383313) is 2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide.
What is the SMILES notation for 2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide?
The canonical SMILES for 2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide is CCC(C)CN1C(=O)CN(S(C)(=O)=O)CC1(C)C(=O)NC(C)C.
What is the InChIKey of 2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide?
The InChIKey is HWGVIAHXAHYTLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H29N3O4S/c1-7-12(4)8-18-13(19)9-17(23(6,21)22)10-15(18,5)14(20)16-11(2)3/h11-12H,7-10H2,1-6H3,(H,16,20).
What are the key properties of 2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide?
2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide has a molecular weight of 347.48 g/mol, XLogP of 0.42, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2-methylbutyl)-4-methylsulfonyl-6-oxo-N-propan-2-ylpiperazine-2-carboxamide is sourced from PubChem (CID 53383313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).