N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide

C25H32N4O3S — CID 56836102

IUPACN-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCN1CCCC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cnn(C)c3)c2)C1
InChIInChI=1S/C25H32N4O3S/c1-28-14-7-12-25(20-28,17-21-8-4-3-5-9-21)22-10-6-11-23(16-22)32-15-13-27-33(30,31)24-18-26-29(2)19-24/h3-6,8-11,16,18-19,27H,7,12-15,17,20H2,1-2H3
InChIKeyDSXNXHSTAJFSMS-UHFFFAOYSA-N
MW468.62 g/mol
LogP2.98
Rot. Bonds9

About N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide

N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836102) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836102
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC NameN-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCN1CCCC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cnn(C)c3)c2)C1
InChIInChI=1S/C25H32N4O3S/c1-28-14-7-12-25(20-28,17-21-8-4-3-5-9-21)22-10-6-11-23(16-22)32-15-13-27-33(30,31)24-18-26-29(2)19-24/h3-6,8-11,16,18-19,27H,7,12-15,17,20H2,1-2H3
InChIKeyDSXNXHSTAJFSMS-UHFFFAOYSA-N
XLogP2.98
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56642611
N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56835900
N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836032
N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836034
N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836456
N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836522
N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836523
N-[2-[3-[1-amino-3-(4-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836524
N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836591
N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836748
N-[2-[3-[1-(dimethylamino)-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836828
N-[2-[4-chloro-3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836830

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56836102) is N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is CN1CCCC(Cc2ccccc2)(c2cccc(OCCNS(=O)(=O)c3cnn(C)c3)c2)C1.
What is the InChIKey of N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is DSXNXHSTAJFSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-28-14-7-12-25(20-28,17-21-8-4-3-5-9-21)22-10-6-11-23(16-22)32-15-13-27-33(30,31)24-18-26-29(2)19-24/h3-6,8-11,16,18-19,27H,7,12-15,17,20H2,1-2H3.
What are the key properties of N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 468.62 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).