N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide

C23H28N4O2S — CID 56836904

IUPACN-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2cccc(C(Cc3ccccc3)CN3CCC3)c2)cn1
InChIInChI=1S/C23H28N4O2S/c1-26-18-23(16-24-26)30(28,29)25-15-20-9-5-10-21(14-20)22(17-27-11-6-12-27)13-19-7-3-2-4-8-19/h2-5,7-10,14,16,18,22,25H,6,11-13,15,17H2,1H3
InChIKeySPVOBSRIRDTEGQ-UHFFFAOYSA-N
MW424.57 g/mol
LogP2.93
Rot. Bonds9

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

N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836904) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836904
Molecular FormulaC23H28N4O2S
Molecular Weight424.57 g/mol
Exact Mass424.19
IUPAC NameN-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCc2cccc(C(Cc3ccccc3)CN3CCC3)c2)cn1
InChIInChI=1S/C23H28N4O2S/c1-26-18-23(16-24-26)30(28,29)25-15-20-9-5-10-21(14-20)22(17-27-11-6-12-27)13-19-7-3-2-4-8-19/h2-5,7-10,14,16,18,22,25H,6,11-13,15,17H2,1H3
InChIKeySPVOBSRIRDTEGQ-UHFFFAOYSA-N
XLogP2.93
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide (CID 56836904) is N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCc2cccc(C(Cc3ccccc3)CN3CCC3)c2)cn1.
What is the InChIKey of N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is SPVOBSRIRDTEGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-26-18-23(16-24-26)30(28,29)25-15-20-9-5-10-21(14-20)22(17-27-11-6-12-27)13-19-7-3-2-4-8-19/h2-5,7-10,14,16,18,22,25H,6,11-13,15,17H2,1H3.
What are the key properties of N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide?
N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 424.57 g/mol, XLogP of 2.93, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-[1-(azetidin-1-yl)-3-phenylpropan-2-yl]phenyl]methyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).