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

C23H30N4O3S — CID 56836748

IUPACN-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCN(C)CC(Cc1ccccc1)c1cccc(OCCNS(=O)(=O)c2cnn(C)c2)c1
InChIInChI=1S/C23H30N4O3S/c1-26(2)17-21(14-19-8-5-4-6-9-19)20-10-7-11-22(15-20)30-13-12-25-31(28,29)23-16-24-27(3)18-23/h4-11,15-16,18,21,25H,12-14,17H2,1-3H3
InChIKeyJRJOEONTFKCOPP-UHFFFAOYSA-N
MW442.59 g/mol
LogP2.67
Rot. Bonds11

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

N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836748) has the molecular formula C23H30N4O3S and a molecular weight of 442.59 g/mol. Its IUPAC name is N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836748
Molecular FormulaC23H30N4O3S
Molecular Weight442.59 g/mol
Exact Mass442.20
IUPAC NameN-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCN(C)CC(Cc1ccccc1)c1cccc(OCCNS(=O)(=O)c2cnn(C)c2)c1
InChIInChI=1S/C23H30N4O3S/c1-26(2)17-21(14-19-8-5-4-6-9-19)20-10-7-11-22(15-20)30-13-12-25-31(28,29)23-16-24-27(3)18-23/h4-11,15-16,18,21,25H,12-14,17H2,1-3H3
InChIKeyJRJOEONTFKCOPP-UHFFFAOYSA-N
XLogP2.67
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.59
LogP ≤ 52.67
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-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56836748) is N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is CN(C)CC(Cc1ccccc1)c1cccc(OCCNS(=O)(=O)c2cnn(C)c2)c1.
What is the InChIKey of N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is JRJOEONTFKCOPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N4O3S/c1-26(2)17-21(14-19-8-5-4-6-9-19)20-10-7-11-22(15-20)30-13-12-25-31(28,29)23-16-24-27(3)18-23/h4-11,15-16,18,21,25H,12-14,17H2,1-3H3.
What are the key properties of N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 442.59 g/mol, XLogP of 2.67, 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-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).