N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide

C14H21N3O3S — CID 21278904

IUPACN-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(NS(C)(=O)=O)c(C)c2)CC1
InChIInChI=1S/C14H21N3O3S/c1-11-10-13(4-5-14(11)15-21(3,19)20)17-8-6-16(7-9-17)12(2)18/h4-5,10,15H,6-9H2,1-3H3
InChIKeyOPTRDFJFGNLVEB-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.04
Rot. Bonds3

About N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide

N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide (PubChem CID 21278904) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide
PubChem CID21278904
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC NameN-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide
SMILESCC(=O)N1CCN(c2ccc(NS(C)(=O)=O)c(C)c2)CC1
InChIInChI=1S/C14H21N3O3S/c1-11-10-13(4-5-14(11)15-21(3,19)20)17-8-6-16(7-9-17)12(2)18/h4-5,10,15H,6-9H2,1-3H3
InChIKeyOPTRDFJFGNLVEB-UHFFFAOYSA-N
XLogP1.04
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(methanesulfonamido)benzoic acid
CID 50781041
ethane;1-[4-(3-methoxy-4-methylphenyl)piperazin-1-yl]ethanone
CID 142419477
1-[4-[3-methyl-4-(propylaminomethyl)phenyl]piperazin-1-yl]ethanone
CID 62135343
[5-(4-acetylpiperazin-1-yl)-2-aminophenyl]carbamic acid
CID 90426627
N-(2-methyl-4-pyrrolidin-1-ylphenyl)propane-1-sulfonamide
CID 60640535
1-[4-[4-(hydroxymethyl)-3-methylphenyl]-1,4-diazepan-1-yl]ethanone
CID 62135554
1-[4-(3,4-diaminophenyl)piperazin-1-yl]ethanone
CID 14911026
N-[4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]-2-formylphenyl]methanesulfonamide
CID 14423812
1-(3,4-dimethylphenyl)-4-(4-methylsulfonylphenyl)piperazine
CID 133451865
N-(2-chloro-5-pyrrolidin-1-ylphenyl)methanesulfonamide
CID 110361942
N-[4-(4-acetylpiperazin-1-yl)phenyl]acetamide
CID 2889550
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-4-carboxamide
CID 26052656

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide?
The IUPAC name of N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide (CID 21278904) is N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide.
What is the SMILES notation for N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide?
The canonical SMILES for N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide is CC(=O)N1CCN(c2ccc(NS(C)(=O)=O)c(C)c2)CC1.
What is the InChIKey of N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide?
The InChIKey is OPTRDFJFGNLVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-11-10-13(4-5-14(11)15-21(3,19)20)17-8-6-16(7-9-17)12(2)18/h4-5,10,15H,6-9H2,1-3H3.
What are the key properties of N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide?
N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide has a molecular weight of 311.41 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-acetylpiperazin-1-yl)-2-methylphenyl]methanesulfonamide is sourced from PubChem (CID 21278904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).