N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide

C22H27N3O4S — CID 71253064

IUPACN-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H27N3O4S/c1-15-5-8-20(16(2)13-15)24-9-11-25(12-10-24)22(27)19-7-6-18(23-17(3)26)14-21(19)30(4,28)29/h5-8,13-14H,9-12H2,1-4H3,(H,23,26)
InChIKeyDUPRAMUYFLZOKS-UHFFFAOYSA-N
MW429.54 g/mol
LogP2.63
Rot. Bonds4

About N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide

N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide (PubChem CID 71253064) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide
PubChem CID71253064
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC NameN-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(S(C)(=O)=O)c1
InChIInChI=1S/C22H27N3O4S/c1-15-5-8-20(16(2)13-15)24-9-11-25(12-10-24)22(27)19-7-6-18(23-17(3)26)14-21(19)30(4,28)29/h5-8,13-14H,9-12H2,1-4H3,(H,23,26)
InChIKeyDUPRAMUYFLZOKS-UHFFFAOYSA-N
XLogP2.63
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-chloro-4-[4-(2-methylbenzoyl)piperazin-1-yl]phenyl]acetamide
CID 6461156
[4-(2,4-dimethylphenyl)-4-oxidopiperazin-4-ium-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylsulfonylphenyl]methanone;[4-(2,4-dimethylphenyl)piperazin-1-yl]-[4-(1,1-dioxo-1,2-thiazolidin-2-yl)-2-methylsulfonylphenyl]methanone
CID 89404998
(2,5-dichlorophenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 71822663
N-[3-chloro-4-[4-(4-chlorobenzoyl)piperazin-1-yl]phenyl]-2,4-dimethylbenzamide
CID 3589769
1-(2,4-dimethylphenyl)-3-[4-piperidin-1-yl-3-(pyrrolidine-1-carbonyl)phenyl]urea
CID 1065200
(3,4-dimethylphenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 113075364
(3,4-dichlorophenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 71822759
5-acetamido-2-(4-acetylpiperazin-1-yl)benzoic acid
CID 46363216
(4-bromophenyl)-[4-(2,4-dimethylphenyl)piperazin-1-yl]methanone
CID 58484623
N-[3-fluoro-4-[4-[2-(4-fluorophenyl)-5-methylsulfonylbenzoyl]piperazin-1-yl]phenyl]acetamide
CID 59822703
4-(2,4-dimethylphenyl)-N-(3-iodophenyl)piperazine-1-carboxamide
CID 3768941
4-(2,4-dimethylphenyl)-N-ethylpiperazine-1-carboxamide
CID 3746757

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide (CID 71253064) is N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide is CC(=O)Nc1ccc(C(=O)N2CCN(c3ccc(C)cc3C)CC2)c(S(C)(=O)=O)c1.
What is the InChIKey of N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide?
The InChIKey is DUPRAMUYFLZOKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-15-5-8-20(16(2)13-15)24-9-11-25(12-10-24)22(27)19-7-6-18(23-17(3)26)14-21(19)30(4,28)29/h5-8,13-14H,9-12H2,1-4H3,(H,23,26).
What are the key properties of N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide?
N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide has a molecular weight of 429.54 g/mol, XLogP of 2.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(2,4-dimethylphenyl)piperazine-1-carbonyl]-3-methylsulfonylphenyl]acetamide is sourced from PubChem (CID 71253064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).