4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

C26H29N3O3S — CID 2531485

IUPAC4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)c1C
InChIInChI=1S/C26H29N3O3S/c1-20-8-7-11-25(21(20)2)28-16-18-29(19-17-28)26(30)22-12-14-24(15-13-22)33(31,32)27(3)23-9-5-4-6-10-23/h4-15H,16-19H2,1-3H3
InChIKeyLWEFELAOVGEFJQ-UHFFFAOYSA-N
MW463.60 g/mol
LogP4.09
Rot. Bonds5

About 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide

4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (PubChem CID 2531485) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
PubChem CID2531485
Molecular FormulaC26H29N3O3S
Molecular Weight463.60 g/mol
Exact Mass463.19
IUPAC Name4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)c1C
InChIInChI=1S/C26H29N3O3S/c1-20-8-7-11-25(21(20)2)28-16-18-29(19-17-28)26(30)22-12-14-24(15-13-22)33(31,32)27(3)23-9-5-4-6-10-23/h4-15H,16-19H2,1-3H3
InChIKeyLWEFELAOVGEFJQ-UHFFFAOYSA-N
XLogP4.09
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.60
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The IUPAC name of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide (CID 2531485) is 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is Cc1cccc(N2CCN(C(=O)c3ccc(S(=O)(=O)N(C)c4ccccc4)cc3)CC2)c1C.
What is the InChIKey of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
The InChIKey is LWEFELAOVGEFJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-20-8-7-11-25(21(20)2)28-16-18-29(19-17-28)26(30)22-12-14-24(15-13-22)33(31,32)27(3)23-9-5-4-6-10-23/h4-15H,16-19H2,1-3H3.
What are the key properties of 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide?
4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide has a molecular weight of 463.60 g/mol, XLogP of 4.09, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]-N-methyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 2531485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).