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

C21H26N4O3S — CID 56836522

IUPACN-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3ccccc3)c2)cn1
InChIInChI=1S/C21H26N4O3S/c1-25-16-21(15-23-25)29(26,27)24-10-11-28-20-9-5-8-18(13-20)19(14-22)12-17-6-3-2-4-7-17/h2-9,13,15-16,19,24H,10-12,14,22H2,1H3
InChIKeyMZBQASAPYIATSP-UHFFFAOYSA-N
MW414.53 g/mol
LogP2.06
Rot. Bonds10

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

N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836522) has the molecular formula C21H26N4O3S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836522
Molecular FormulaC21H26N4O3S
Molecular Weight414.53 g/mol
Exact Mass414.17
IUPAC NameN-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3ccccc3)c2)cn1
InChIInChI=1S/C21H26N4O3S/c1-25-16-21(15-23-25)29(26,27)24-10-11-28-20-9-5-8-18(13-20)19(14-22)12-17-6-3-2-4-7-17/h2-9,13,15-16,19,24H,10-12,14,22H2,1H3
InChIKeyMZBQASAPYIATSP-UHFFFAOYSA-N
XLogP2.06
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.06
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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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56836522) is N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3ccccc3)c2)cn1.
What is the InChIKey of N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is MZBQASAPYIATSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3S/c1-25-16-21(15-23-25)29(26,27)24-10-11-28-20-9-5-8-18(13-20)19(14-22)12-17-6-3-2-4-7-17/h2-9,13,15-16,19,24H,10-12,14,22H2,1H3.
What are the key properties of N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 414.53 g/mol, XLogP of 2.06, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).