2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

C26H35N3O4S — CID 55831338

IUPAC2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(c4ccccc4)CCOCC3)CC2)cc1C
InChIInChI=1S/C26H35N3O4S/c1-21-8-9-24(18-22(21)2)34(31,32)29-14-12-28(13-15-29)19-25(30)27-20-26(10-16-33-17-11-26)23-6-4-3-5-7-23/h3-9,18H,10-17,19-20H2,1-2H3,(H,27,30)
InChIKeyMNSCYDRGQDMQIG-UHFFFAOYSA-N
MW485.65 g/mol
LogP2.47
Rot. Bonds7

About 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide

2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide (PubChem CID 55831338) has the molecular formula C26H35N3O4S and a molecular weight of 485.65 g/mol. Its IUPAC name is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide.

Molecular Properties

Compound Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
PubChem CID55831338
Molecular FormulaC26H35N3O4S
Molecular Weight485.65 g/mol
Exact Mass485.23
IUPAC Name2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
SMILESCc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(c4ccccc4)CCOCC3)CC2)cc1C
InChIInChI=1S/C26H35N3O4S/c1-21-8-9-24(18-22(21)2)34(31,32)29-14-12-28(13-15-29)19-25(30)27-20-26(10-16-33-17-11-26)23-6-4-3-5-7-23/h3-9,18H,10-17,19-20H2,1-2H3,(H,27,30)
InChIKeyMNSCYDRGQDMQIG-UHFFFAOYSA-N
XLogP2.47
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.65
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758132
1-(3,4-dimethylphenyl)sulfonyl-N-[(1-phenylcyclopropyl)methyl]piperidine-4-carboxamide
CID 17430236
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(4-phenoxyphenyl)acetamide
CID 71903893
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-phenyl-N-propan-2-ylacetamide
CID 8758111
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propylcarbamoyl)acetamide
CID 8758053
2-[4-[2-(2-methylpiperidin-1-yl)-2-oxoethyl]piperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide
CID 55853449
N-[(2R)-butan-2-yl]-2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetamide
CID 8758170
1-(4-methylphenyl)sulfonyl-N-[(4-phenyloxan-4-yl)methyl]piperidine-3-carboxamide
CID 133168162
ethyl N-[2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]acetyl]carbamate
CID 8758031
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(propan-2-ylcarbamoyl)acetamide
CID 8758014
N-(2-methyl-5-morpholin-4-ylsulfonylphenyl)-1-phenylcyclopropane-1-carboxamide
CID 55329459
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-(3-methylbutylcarbamoyl)acetamide
CID 8758035

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The IUPAC name of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide (CID 55831338) is 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide.
What is the SMILES notation for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The canonical SMILES for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide is Cc1ccc(S(=O)(=O)N2CCN(CC(=O)NCC3(c4ccccc4)CCOCC3)CC2)cc1C.
What is the InChIKey of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide?
The InChIKey is MNSCYDRGQDMQIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N3O4S/c1-21-8-9-24(18-22(21)2)34(31,32)29-14-12-28(13-15-29)19-25(30)27-20-26(10-16-33-17-11-26)23-6-4-3-5-7-23/h3-9,18H,10-17,19-20H2,1-2H3,(H,27,30).
What are the key properties of 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide?
2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide has a molecular weight of 485.65 g/mol, XLogP of 2.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,4-dimethylphenyl)sulfonylpiperazin-1-yl]-N-[(4-phenyloxan-4-yl)methyl]acetamide is sourced from PubChem (CID 55831338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).