1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide

C25H32N4O3S — CID 56836901

IUPAC1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(Cc3ccccc3)CN3CCCC3)c2)cn1
InChIInChI=1S/C25H32N4O3S/c1-28-20-25(18-26-28)33(30,31)27-12-15-32-24-11-7-10-22(17-24)23(19-29-13-5-6-14-29)16-21-8-3-2-4-9-21/h2-4,7-11,17-18,20,23,27H,5-6,12-16,19H2,1H3
InChIKeyGFQRVCSFIYLUDD-UHFFFAOYSA-N
MW468.62 g/mol
LogP3.20
Rot. Bonds11

About 1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide

1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide (PubChem CID 56836901) has the molecular formula C25H32N4O3S and a molecular weight of 468.62 g/mol. Its IUPAC name is 1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide.

Molecular Properties

Compound Name1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide
PubChem CID56836901
Molecular FormulaC25H32N4O3S
Molecular Weight468.62 g/mol
Exact Mass468.22
IUPAC Name1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(Cc3ccccc3)CN3CCCC3)c2)cn1
InChIInChI=1S/C25H32N4O3S/c1-28-20-25(18-26-28)33(30,31)27-12-15-32-24-11-7-10-22(17-24)23(19-29-13-5-6-14-29)16-21-8-3-2-4-9-21/h2-4,7-11,17-18,20,23,27H,5-6,12-16,19H2,1H3
InChIKeyGFQRVCSFIYLUDD-UHFFFAOYSA-N
XLogP3.20
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 53.20
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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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide?
The IUPAC name of 1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide (CID 56836901) is 1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide.
What is the SMILES notation for 1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide?
The canonical SMILES for 1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCOc2cccc(C(Cc3ccccc3)CN3CCCC3)c2)cn1.
What is the InChIKey of 1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide?
The InChIKey is GFQRVCSFIYLUDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O3S/c1-28-20-25(18-26-28)33(30,31)27-12-15-32-24-11-7-10-22(17-24)23(19-29-13-5-6-14-29)16-21-8-3-2-4-9-21/h2-4,7-11,17-18,20,23,27H,5-6,12-16,19H2,1H3.
What are the key properties of 1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide?
1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide has a molecular weight of 468.62 g/mol, XLogP of 3.20, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-[2-[3-(1-phenyl-3-pyrrolidin-1-ylpropan-2-yl)phenoxy]ethyl]pyrazole-4-sulfonamide is sourced from PubChem (CID 56836901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).