N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide

C23H29N3O4S — CID 46275822

IUPACN-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
SMILESCC(C)c1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-17(2)19-10-12-20(13-11-19)26-21(27)15-25(31(4,29)30)16-23(26,3)22(28)24-14-18-8-6-5-7-9-18/h5-13,17H,14-16H2,1-4H3,(H,24,28)
InChIKeyNQUVHPDHVZYGDZ-UHFFFAOYSA-N
MW443.57 g/mol
LogP2.49
Rot. Bonds6

About N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide

N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide (PubChem CID 46275822) has the molecular formula C23H29N3O4S and a molecular weight of 443.57 g/mol. Its IUPAC name is N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide.

Molecular Properties

Compound NameN-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
PubChem CID46275822
Molecular FormulaC23H29N3O4S
Molecular Weight443.57 g/mol
Exact Mass443.19
IUPAC NameN-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide
SMILESCC(C)c1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1
InChIInChI=1S/C23H29N3O4S/c1-17(2)19-10-12-20(13-11-19)26-21(27)15-25(31(4,29)30)16-23(26,3)22(28)24-14-18-8-6-5-7-9-18/h5-13,17H,14-16H2,1-4H3,(H,24,28)
InChIKeyNQUVHPDHVZYGDZ-UHFFFAOYSA-N
XLogP2.49
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.57
LogP ≤ 52.49
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-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide?
The IUPAC name of N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide (CID 46275822) is N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide.
What is the SMILES notation for N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide?
The canonical SMILES for N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide is CC(C)c1ccc(N2C(=O)CN(S(C)(=O)=O)CC2(C)C(=O)NCc2ccccc2)cc1.
What is the InChIKey of N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide?
The InChIKey is NQUVHPDHVZYGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S/c1-17(2)19-10-12-20(13-11-19)26-21(27)15-25(31(4,29)30)16-23(26,3)22(28)24-14-18-8-6-5-7-9-18/h5-13,17H,14-16H2,1-4H3,(H,24,28).
What are the key properties of N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide?
N-benzyl-2-methyl-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide has a molecular weight of 443.57 g/mol, XLogP of 2.49, 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-4-methylsulfonyl-6-oxo-1-(4-propan-2-ylphenyl)piperazine-2-carboxamide is sourced from PubChem (CID 46275822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).