4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide

C21H27N3O3S — CID 991665

IUPAC4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-16-5-8-19(9-6-16)22(4)21(25)23-11-13-24(14-12-23)28(26,27)20-10-7-17(2)18(3)15-20/h5-10,15H,11-14H2,1-4H3
InChIKeyDFLIJKGTUCPFCR-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.17
Rot. Bonds3

About 4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide

4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide (PubChem CID 991665) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is 4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide
PubChem CID991665
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC Name4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide
SMILESCc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1
InChIInChI=1S/C21H27N3O3S/c1-16-5-8-19(9-6-16)22(4)21(25)23-11-13-24(14-12-23)28(26,27)20-10-7-17(2)18(3)15-20/h5-10,15H,11-14H2,1-4H3
InChIKeyDFLIJKGTUCPFCR-UHFFFAOYSA-N
XLogP3.17
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.17
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-methyl-N-(4-methylphenyl)piperazine-1-carboxamide?
The IUPAC name of 4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide (CID 991665) is 4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide is Cc1ccc(N(C)C(=O)N2CCN(S(=O)(=O)c3ccc(C)c(C)c3)CC2)cc1.
What is the InChIKey of 4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide?
The InChIKey is DFLIJKGTUCPFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-16-5-8-19(9-6-16)22(4)21(25)23-11-13-24(14-12-23)28(26,27)20-10-7-17(2)18(3)15-20/h5-10,15H,11-14H2,1-4H3.
What are the key properties of 4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide?
4-(3,4-dimethylphenyl)sulfonyl-N-methyl-N-(4-methylphenyl)piperazine-1-carboxamide has a molecular weight of 401.53 g/mol, XLogP of 3.17, 3 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-methyl-N-(4-methylphenyl)piperazine-1-carboxamide is sourced from PubChem (CID 991665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).