1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide

C25H35N3O5S — CID 143561775

IUPAC1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILESCC(C)c1ccc(CNC=O)cc1.COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C)cc1
InChIInChI=1S/C14H20N2O4S.C11H15NO/c1-11-10-15(12(2)17)8-9-16(11)21(18,19)14-6-4-13(20-3)5-7-14;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h4-7,11H,8-10H2,1-3H3;3-6,8-9H,7H2,1-2H3,(H,12,13)
InChIKeyHRDFRVOSBPYQFT-UHFFFAOYSA-N
MW489.64 g/mol
LogP2.99
Rot. Bonds7

About 1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide

1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide (PubChem CID 143561775) has the molecular formula C25H35N3O5S and a molecular weight of 489.64 g/mol. Its IUPAC name is 1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide.

Molecular Properties

Compound Name1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
PubChem CID143561775
Molecular FormulaC25H35N3O5S
Molecular Weight489.64 g/mol
Exact Mass489.23
IUPAC Name1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
SMILESCC(C)c1ccc(CNC=O)cc1.COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C)cc1
InChIInChI=1S/C14H20N2O4S.C11H15NO/c1-11-10-15(12(2)17)8-9-16(11)21(18,19)14-6-4-13(20-3)5-7-14;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h4-7,11H,8-10H2,1-3H3;3-6,8-9H,7H2,1-2H3,(H,12,13)
InChIKeyHRDFRVOSBPYQFT-UHFFFAOYSA-N
XLogP2.99
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.64
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

4-acetyl-N-[(4-phenoxyphenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 67409945
methyl 3-[4-[(2R)-4-acetyl-2-[(4-propan-2-ylphenyl)methylcarbamoyl]piperazin-1-yl]sulfonylphenoxy]propanoate
CID 67410673
4-acetyl-N-[(4-aminophenyl)methyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 25055274
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[(4-propylphenyl)methyl]piperazine-2-carboxamide
CID 67411867
(2S)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxylic acid
CID 90816332
(2R)-4-acetyl-1-(4-propan-2-ylphenyl)sulfonyl-N-[[4-(trifluoromethyl)phenyl]methyl]piperazine-2-carboxamide
CID 25056318
(2R)-4-acetyl-N-[(4-propan-2-ylphenyl)methyl]-1-[4-(trifluoromethyl)phenyl]sulfonylpiperazine-2-carboxamide
CID 67409247
2-(4-methoxyphenyl)-1-[4-(4-propan-2-ylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 24686573
ethane;propan-2-yl 4-[dihydroxy-[4-(trifluoromethoxy)phenyl]-λ4-sulfanyl]-3-methylpiperazine-1-carboxylate;N-[[4-(trifluoromethoxy)phenyl]methyl]formamide
CID 143561259
1-[4-(benzenesulfonyl)-3-methylpiperazin-1-yl]ethanone
CID 170409197
(2R)-4-acetyl-N-[2-[4-(dihydroxymethyl)phenyl]ethyl]-1-(4-propan-2-ylphenyl)sulfonylpiperazine-2-carboxamide
CID 143561481
1-[4-[(1-methyl-3,4-dihydro-2H-quinolin-7-yl)sulfonyl]piperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide
CID 143561211

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?
The IUPAC name of 1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide (CID 143561775) is 1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide.
What is the SMILES notation for 1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?
The canonical SMILES for 1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide is CC(C)c1ccc(CNC=O)cc1.COc1ccc(S(=O)(=O)N2CCN(C(C)=O)CC2C)cc1.
What is the InChIKey of 1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?
The InChIKey is HRDFRVOSBPYQFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4S.C11H15NO/c1-11-10-15(12(2)17)8-9-16(11)21(18,19)14-6-4-13(20-3)5-7-14;1-9(2)11-5-3-10(4-6-11)7-12-8-13/h4-7,11H,8-10H2,1-3H3;3-6,8-9H,7H2,1-2H3,(H,12,13).
What are the key properties of 1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide?
1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide has a molecular weight of 489.64 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-methoxyphenyl)sulfonyl-3-methylpiperazin-1-yl]ethanone;N-[(4-propan-2-ylphenyl)methyl]formamide is sourced from PubChem (CID 143561775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).