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

C21H29N3O4S — CID 14739897

IUPACN-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCc1cccc(OCC(O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C21H29N3O4S/c1-17-4-3-5-21(14-17)28-16-20(25)15-23-10-12-24(13-11-23)19-8-6-18(7-9-19)22-29(2,26)27/h3-9,14,20,22,25H,10-13,15-16H2,1-2H3
InChIKeyQNDDXCZGZXSBCC-UHFFFAOYSA-N
MW419.55 g/mol
LogP1.93
Rot. Bonds8

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

N-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide (PubChem CID 14739897) has the molecular formula C21H29N3O4S and a molecular weight of 419.55 g/mol. Its IUPAC name is N-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide
PubChem CID14739897
Molecular FormulaC21H29N3O4S
Molecular Weight419.55 g/mol
Exact Mass419.19
IUPAC NameN-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide
SMILESCc1cccc(OCC(O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)c1
InChIInChI=1S/C21H29N3O4S/c1-17-4-3-5-21(14-17)28-16-20(25)15-23-10-12-24(13-11-23)19-8-6-18(7-9-19)22-29(2,26)27/h3-9,14,20,22,25H,10-13,15-16H2,1-2H3
InChIKeyQNDDXCZGZXSBCC-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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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide (CID 14739897) is N-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide is Cc1cccc(OCC(O)CN2CCN(c3ccc(NS(C)(=O)=O)cc3)CC2)c1.
What is the InChIKey of N-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
The InChIKey is QNDDXCZGZXSBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O4S/c1-17-4-3-5-21(14-17)28-16-20(25)15-23-10-12-24(13-11-23)19-8-6-18(7-9-19)22-29(2,26)27/h3-9,14,20,22,25H,10-13,15-16H2,1-2H3.
What are the key properties of N-[4-[4-[2-hydroxy-3-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide?
N-[4-[4-[2-hydroxy-3-(3-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-(3-methylphenoxy)propyl]piperazin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 14739897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).