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

C23H28N4O3S — CID 56836034

IUPACN-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CCNC3)c2)cn1
InChIInChI=1S/C23H28N4O3S/c1-27-17-22(16-25-27)31(28,29)26-12-13-30-21-9-5-8-20(14-21)23(10-11-24-18-23)15-19-6-3-2-4-7-19/h2-9,14,16-17,24,26H,10-13,15,18H2,1H3
InChIKeyCFTHJDDWWCKSQB-UHFFFAOYSA-N
MW440.57 g/mol
LogP2.25
Rot. Bonds9

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

N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836034) has the molecular formula C23H28N4O3S and a molecular weight of 440.57 g/mol. Its IUPAC name is N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836034
Molecular FormulaC23H28N4O3S
Molecular Weight440.57 g/mol
Exact Mass440.19
IUPAC NameN-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CCNC3)c2)cn1
InChIInChI=1S/C23H28N4O3S/c1-27-17-22(16-25-27)31(28,29)26-12-13-30-21-9-5-8-20(14-21)23(10-11-24-18-23)15-19-6-3-2-4-7-19/h2-9,14,16-17,24,26H,10-13,15,18H2,1H3
InChIKeyCFTHJDDWWCKSQB-UHFFFAOYSA-N
XLogP2.25
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.57
LogP ≤ 52.25
H-Bond Donors ≤ 52
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-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836102
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-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56836034) is N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCOc2cccc(C3(Cc4ccccc4)CCNC3)c2)cn1.
What is the InChIKey of N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is CFTHJDDWWCKSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3S/c1-27-17-22(16-25-27)31(28,29)26-12-13-30-21-9-5-8-20(14-21)23(10-11-24-18-23)15-19-6-3-2-4-7-19/h2-9,14,16-17,24,26H,10-13,15,18H2,1H3.
What are the key properties of N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 440.57 g/mol, XLogP of 2.25, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).