4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide

C17H27N3O3S — CID 2147526

IUPAC4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H27N3O3S/c1-5-18(6-2)17(21)19-9-11-20(12-10-19)24(22,23)16-8-7-14(3)15(4)13-16/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyJNFQZNVFFDGYDN-UHFFFAOYSA-N
MW353.49 g/mol
LogP2.07
Rot. Bonds4

About 4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide

4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide (PubChem CID 2147526) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide
PubChem CID2147526
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Name4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide
SMILESCCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1
InChIInChI=1S/C17H27N3O3S/c1-5-18(6-2)17(21)19-9-11-20(12-10-19)24(22,23)16-8-7-14(3)15(4)13-16/h7-8,13H,5-6,9-12H2,1-4H3
InChIKeyJNFQZNVFFDGYDN-UHFFFAOYSA-N
XLogP2.07
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 52.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide (CID 2147526) is 4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide is CCN(CC)C(=O)N1CCN(S(=O)(=O)c2ccc(C)c(C)c2)CC1.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide?
The InChIKey is JNFQZNVFFDGYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-5-18(6-2)17(21)19-9-11-20(12-10-19)24(22,23)16-8-7-14(3)15(4)13-16/h7-8,13H,5-6,9-12H2,1-4H3.
What are the key properties of 4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide?
4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide has a molecular weight of 353.49 g/mol, XLogP of 2.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dimethylphenyl)sulfonyl-N,N-diethylpiperazine-1-carboxamide is sourced from PubChem (CID 2147526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).