N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide

C21H29N3O4S — CID 14739901

IUPACN-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCc1ccccc1OCC(O)CN1CCN(c2ccc(NS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H29N3O4S/c1-17-5-3-4-6-21(17)28-16-20(25)15-23-11-13-24(14-12-23)19-9-7-18(8-10-19)22-29(2,26)27/h3-10,20,22,25H,11-16H2,1-2H3
InChIKeyHHBPPZCDEAGVIX-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.93
Rot. Bonds8

About N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide

N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 14739901) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide
PubChem CID14739901
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCc1ccccc1OCC(O)CN1CCN(c2ccc(NS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C21H29N3O4S/c1-17-5-3-4-6-21(17)28-16-20(25)15-23-11-13-24(14-12-23)19-9-7-18(8-10-19)22-29(2,26)27/h3-10,20,22,25H,11-16H2,1-2H3
InChIKeyHHBPPZCDEAGVIX-UHFFFAOYSA-N
XLogP1.93
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-Methanesulfonyl-piperazin-1-yl)-phenyl]-2-o-tolyloxy-acetamide
CID 655939
1-p-Tolyloxy-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 260296
N-[4-({[2-hydroxy-3-(3-methylphenoxy)propyl]amino}methyl)phenyl]methanesulfonamide
CID 14739889
N-[4-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]phenyl]methanesulfonamide
CID 14739890
N-[4-({2-Hydroxy-3-[4-(2-methoxy-ethyl)-phenoxy]-propylamino}-methyl)-phenyl]-methanesulfonamide
CID 14739891
N-{4-[4-(2-Hydroxy-3-m-tolyloxy-propyl)-piperazin-1-yl]-phenyl}-methanesulfonamide
CID 14739897
N-((1r,4r)-4-(4-(2-isopropoxyphenyl)piperazin-1-yl)cyclohexyl)(phenyl)methanesulfonamide
CID 44431616
1-Phenoxy-3-(4-p-tolyl-piperazin-1-yl)-propan-2-ol
CID 260288
N-(4-(2-Hydroxy-3-(4-phenyl-1-piperazinyl)propoxy)phenyl)methanesulfonamide
CID 3049111
1-(3-Methylphenoxy)-3-[4-(4-methylphenyl)piperazin-1-yl]propan-2-ol
CID 260295
2-(2,3-Dimethyl-phenoxy)-N-[4-(4-methanesulfonyl-piperazin-1-yl)-phenyl]-acetamide
CID 652553
2-(4-methylphenoxy)-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]acetamide
CID 1087187

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 14739901) is N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide is Cc1ccccc1OCC(O)CN1CCN(c2ccc(NS(C)(=O)=O)cc2)CC1.
What is the InChIKey of N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The InChIKey is HHBPPZCDEAGVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-17-5-3-4-6-21(17)28-16-20(25)15-23-11-13-24(14-12-23)19-9-7-18(8-10-19)22-29(2,26)27/h3-10,20,22,25H,11-16H2,1-2H3.
What are the key properties of N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide has a molecular weight of 419.55 g/mol, XLogP of 1.93, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-[2-hydroxy-3-(2-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 14739901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).