N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide

C21H24F2N4O3S — CID 56836523

IUPACN-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cc(F)cc(F)c3)c2)cn1
InChIInChI=1S/C21H24F2N4O3S/c1-27-14-21(13-25-27)31(28,29)26-5-6-30-20-4-2-3-16(10-20)17(12-24)7-15-8-18(22)11-19(23)9-15/h2-4,8-11,13-14,17,26H,5-7,12,24H2,1H3
InChIKeyMTZHVAHBLJFAHL-UHFFFAOYSA-N
MW450.51 g/mol
LogP2.34
Rot. Bonds10

About N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide

N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (PubChem CID 56836523) has the molecular formula C21H24F2N4O3S and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
PubChem CID56836523
Molecular FormulaC21H24F2N4O3S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC NameN-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
SMILESCn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cc(F)cc(F)c3)c2)cn1
InChIInChI=1S/C21H24F2N4O3S/c1-27-14-21(13-25-27)31(28,29)26-5-6-30-20-4-2-3-16(10-20)17(12-24)7-15-8-18(22)11-19(23)9-15/h2-4,8-11,13-14,17,26H,5-7,12,24H2,1H3
InChIKeyMTZHVAHBLJFAHL-UHFFFAOYSA-N
XLogP2.34
TPSA99.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.34
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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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-1-ethyl-1H-pyrazole-4-sulfonamide
CID 6466482
N-[(1R)-1-[4-(5-fluoro-2-methoxyphenyl)phenyl]ethyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-sulfonamide
CID 24768971
N-[2-[5-(1-amino-3-phenylpropan-2-yl)-2-fluorophenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56642611
N-[2-[3-(3-benzylazetidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56835900
N-[2-[3-(3-benzyl-5-oxopyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836032
N-[2-[3-(3-benzylpyrrolidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836034
N-[2-[3-(3-benzyl-1-methylpiperidin-3-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836102
N-[2-[3-[1-amino-3-(3-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836456
N-[2-[3-(1-amino-3-phenylpropan-2-yl)phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836522
N-[2-[3-[1-amino-3-(4-chlorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836524
N-[2-[3-[1-amino-3-[3-(trifluoromethyl)phenyl]propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836591
N-[2-[3-[1-(dimethylamino)-3-phenylpropan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide
CID 56836748

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide (CID 56836523) is N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is Cn1cc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cc(F)cc(F)c3)c2)cn1.
What is the InChIKey of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
The InChIKey is MTZHVAHBLJFAHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3S/c1-27-14-21(13-25-27)31(28,29)26-5-6-30-20-4-2-3-16(10-20)17(12-24)7-15-8-18(22)11-19(23)9-15/h2-4,8-11,13-14,17,26H,5-7,12,24H2,1H3.
What are the key properties of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide?
N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide has a molecular weight of 450.51 g/mol, XLogP of 2.34, 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-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylpyrazole-4-sulfonamide is sourced from PubChem (CID 56836523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).