N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide

C21H29N3O4S — CID 3070132

IUPACN-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(CCCOc3ccc(NS(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C21H29N3O4S/c1-27-20-10-6-19(7-11-20)24-15-13-23(14-16-24)12-3-17-28-21-8-4-18(5-9-21)22-29(2,25)26/h4-11,22H,3,12-17H2,1-2H3
InChIKeyIAIVBMQVKMKUJA-UHFFFAOYSA-N
MW419.55 g/mol
LogP2.66
Rot. Bonds9

About N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide

N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide (PubChem CID 3070132) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide
PubChem CID3070132
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide
SMILESCOc1ccc(N2CCN(CCCOc3ccc(NS(C)(=O)=O)cc3)CC2)cc1
InChIInChI=1S/C21H29N3O4S/c1-27-20-10-6-19(7-11-20)24-15-13-23(14-16-24)12-3-17-28-21-8-4-18(5-9-21)22-29(2,25)26/h4-11,22H,3,12-17H2,1-2H3
InChIKeyIAIVBMQVKMKUJA-UHFFFAOYSA-N
XLogP2.66
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(2,3-dihydro-1H-inden-5-yloxy)propyl]-4-(4-methoxyphenyl)piperazine;hydrochloride
CID 45260980
4-[4-(2-methoxyethyl)piperazin-1-yl]-N-(methylsulfamoyl)aniline
CID 110627180
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-2,3,4,5,6-pentamethylbenzenesulfonamide
CID 42389281
N'-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propyl]-N-methyloxamide
CID 42390380
5-(methanesulfonamido)-2-[4-(4-methoxyphenyl)piperazin-1-yl]benzoic acid
CID 50766279
4-[3-(4-methoxyphenoxy)propyl]morpholine
CID 2053845
7-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]-2-methyl-3,4-dihydro-1H-isoquinolin-1-ol
CID 135339905
N-[4-[2-[4-[(2,3-dimethoxyphenyl)methyl]piperazin-1-yl]ethoxy]phenyl]methanesulfonamide
CID 91345976
1-(4-methoxyphenyl)-4-propylpiperazine
CID 12854846
4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine;hydrochloride
CID 68547015
N-ethyl-4-[4-(4-methoxyphenyl)piperazin-1-yl]butan-1-amine
CID 62425678
N-[2-methyl-4-oxo-3-[4-(3-piperidin-1-ylpropoxy)phenyl]quinazolin-6-yl]methanesulfonamide
CID 11547318

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide (CID 3070132) is N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide is COc1ccc(N2CCN(CCCOc3ccc(NS(C)(=O)=O)cc3)CC2)cc1.
What is the InChIKey of N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide?
The InChIKey is IAIVBMQVKMKUJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-27-20-10-6-19(7-11-20)24-15-13-23(14-16-24)12-3-17-28-21-8-4-18(5-9-21)22-29(2,25)26/h4-11,22H,3,12-17H2,1-2H3.
What are the key properties of N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide?
N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide has a molecular weight of 419.55 g/mol, XLogP of 2.66, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]methanesulfonamide is sourced from PubChem (CID 3070132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).