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

C24H30N4O3S — CID 56836903

IUPACN-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(Cc3ccccc3)CN3CCC3)c2)cn1
InChIInChI=1S/C24H30N4O3S/c1-27-19-24(17-25-27)32(29,30)26-11-14-31-23-10-5-9-21(16-23)22(18-28-12-6-13-28)15-20-7-3-2-4-8-20/h2-5,7-10,16-17,19,22,26H,6,11-15,18H2,1H3
InChIKeyTYSSRHFFJQXYGK-UHFFFAOYSA-N
MW454.60 g/mol
LogP2.81
Rot. Bonds11

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

N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836903) has the molecular formula C24H30N4O3S and a molecular weight of 454.60 g/mol. Its IUPAC name is N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836903
Molecular FormulaC24H30N4O3S
Molecular Weight454.60 g/mol
Exact Mass454.20
IUPAC NameN-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(Cc3ccccc3)CN3CCC3)c2)cn1
InChIInChI=1S/C24H30N4O3S/c1-27-19-24(17-25-27)32(29,30)26-11-14-31-23-10-5-9-21(16-23)22(18-28-12-6-13-28)15-20-7-3-2-4-8-20/h2-5,7-10,16-17,19,22,26H,6,11-15,18H2,1H3
InChIKeyTYSSRHFFJQXYGK-UHFFFAOYSA-N
XLogP2.81
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.60
LogP ≤ 52.81
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 N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56836903) is N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCOc2cccc(C(Cc3ccccc3)CN3CCC3)c2)cn1.
What is the InChIKey of N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is TYSSRHFFJQXYGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O3S/c1-27-19-24(17-25-27)32(29,30)26-11-14-31-23-10-5-9-21(16-23)22(18-28-12-6-13-28)15-20-7-3-2-4-8-20/h2-5,7-10,16-17,19,22,26H,6,11-15,18H2,1H3.
What are the key properties of N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 454.60 g/mol, XLogP of 2.81, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).