N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide

C24H33N3O4S — CID 100771035

IUPACN-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C24H33N3O4S/c1-19-16-20(2)18-22(17-19)27(32(4,29)30)11-5-6-24(28)26-14-12-25(13-15-26)21-7-9-23(31-3)10-8-21/h7-10,16-18H,5-6,11-15H2,1-4H3
InChIKeyTUOZCMJWVHUXMX-UHFFFAOYSA-N
MW459.61 g/mol
LogP3.21
Rot. Bonds8

About N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide

N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide (PubChem CID 100771035) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide.

Molecular Properties

Compound NameN-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide
PubChem CID100771035
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC NameN-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(C(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)CC2)cc1
InChIInChI=1S/C24H33N3O4S/c1-19-16-20(2)18-22(17-19)27(32(4,29)30)11-5-6-24(28)26-14-12-25(13-15-26)21-7-9-23(31-3)10-8-21/h7-10,16-18H,5-6,11-15H2,1-4H3
InChIKeyTUOZCMJWVHUXMX-UHFFFAOYSA-N
XLogP3.21
TPSA70.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 53.21
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-(4-methoxyphenyl)-N-(4-morpholin-4-yl-4-oxobutyl)methanesulfonamide
CID 53286652
N-(3,5-dimethylphenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 1163686
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 53288224
4-fluoro-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]-N-methylbenzenesulfonamide
CID 55358521
4-[[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]-methylsulfonylamino]-N,N-dimethylbenzenesulfonamide
CID 30266279
N-(1,3-benzodioxol-5-yl)-N-[2-[4-(4-methoxyphenyl)piperazin-1-yl]-2-oxoethyl]methanesulfonamide
CID 6488919
1-[4-(4-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 4101950
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
N-[4-oxo-4-(4-phenylpiperazin-1-yl)butyl]-N-[3-(trifluoromethyl)phenyl]methanesulfonamide
CID 53286671
methyl 4-(3,5-dimethyl-N-methylsulfonylanilino)butanoate
CID 91671548
1-(2,5-dimethylphenyl)-4-[4-(4-methoxyphenyl)piperazin-1-yl]butane-1,4-dione
CID 18104419
3-(dipropylamino)-1-[4-(4-methoxyphenyl)piperazin-1-yl]propan-1-one
CID 109033107

Frequently Asked Questions

What is the IUPAC name of N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide?
The IUPAC name of N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide (CID 100771035) is N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide.
What is the SMILES notation for N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide?
The canonical SMILES for N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide is COc1ccc(N2CCN(C(=O)CCCN(c3cc(C)cc(C)c3)S(C)(=O)=O)CC2)cc1.
What is the InChIKey of N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide?
The InChIKey is TUOZCMJWVHUXMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-19-16-20(2)18-22(17-19)27(32(4,29)30)11-5-6-24(28)26-14-12-25(13-15-26)21-7-9-23(31-3)10-8-21/h7-10,16-18H,5-6,11-15H2,1-4H3.
What are the key properties of N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide?
N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide has a molecular weight of 459.61 g/mol, XLogP of 3.21, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-dimethylphenyl)-N-[4-[4-(4-methoxyphenyl)piperazin-1-yl]-4-oxobutyl]methanesulfonamide is sourced from PubChem (CID 100771035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).