N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

C23H31N3O4S — CID 2972905

IUPACN-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)C(C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-17-6-7-21(16-18(17)2)26(31(5,28)29)19(3)23(27)25-14-12-24(13-15-25)20-8-10-22(30-4)11-9-20/h6-11,16,19H,12-15H2,1-5H3
InChIKeyOYPCXFCLCWOBEJ-UHFFFAOYSA-N
MW445.59 g/mol
LogP2.82
Rot. Bonds6

About N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide

N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (PubChem CID 2972905) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
PubChem CID2972905
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC NameN-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)C(C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C23H31N3O4S/c1-17-6-7-21(16-18(17)2)26(31(5,28)29)19(3)23(27)25-14-12-24(13-15-25)20-8-10-22(30-4)11-9-20/h6-11,16,19H,12-15H2,1-5H3
InChIKeyOYPCXFCLCWOBEJ-UHFFFAOYSA-N
XLogP2.82
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methoxyphenyl)methanesulfonamide
CID 2915624
N-(3,4-dimethylphenyl)-N-[(2R)-1-morpholin-4-yl-1-oxopropan-2-yl]methanesulfonamide
CID 961816
N-[1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3,4-dimethylphenyl)methanesulfonamide
CID 2975386
N-(3,4-dimethylphenyl)-N-[(2S)-1-(4-methylpiperidin-1-yl)-1-oxopropan-2-yl]methanesulfonamide
CID 1251029
N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118554
ethyl 4-[2-(3,4-dimethoxy-N-methylsulfonylanilino)propanoyl]piperazine-1-carboxylate
CID 132672880
N-(4-ethoxyphenyl)-N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 3147852
N-[(2R)-1-[4-(4-fluorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 1252806
N-(3,4-dimethoxyphenyl)-N-[(2S)-1-oxo-1-piperidin-1-ylpropan-2-yl]methanesulfonamide
CID 95118793
ethyl 1-[2-(3,4-dimethyl-N-methylsulfonylanilino)propanoyl]piperidine-4-carboxylate
CID 2980911
N-[1-[4-(2-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]-N-(4-methylphenyl)methanesulfonamide
CID 2967691
N-[(2S)-1-(azepan-1-yl)-1-oxopropan-2-yl]-N-(3-methoxyphenyl)methanesulfonamide
CID 95118493

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The IUPAC name of N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide (CID 2972905) is N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is COc1ccc(N2CCN(C(=O)C(C)N(c3ccc(C)c(C)c3)S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
The InChIKey is OYPCXFCLCWOBEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-17-6-7-21(16-18(17)2)26(31(5,28)29)19(3)23(27)25-14-12-24(13-15-25)20-8-10-22(30-4)11-9-20/h6-11,16,19H,12-15H2,1-5H3.
What are the key properties of N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide?
N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide has a molecular weight of 445.59 g/mol, XLogP of 2.82, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-N-[1-[4-(4-methoxyphenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide is sourced from PubChem (CID 2972905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).