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

C21H24F2N4O3S — CID 56836592

IUPACN-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C21H24F2N4O3S/c1-27-13-21(25-14-27)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
InChIKeyOUJINOAVBIQSRB-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-methylimidazole-4-sulfonamide

N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (PubChem CID 56836592) 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-methylimidazole-4-sulfonamide.

Molecular Properties

Compound NameN-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide
PubChem CID56836592
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-methylimidazole-4-sulfonamide
SMILESCn1cnc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cc(F)cc(F)c3)c2)c1
InChIInChI=1S/C21H24F2N4O3S/c1-27-13-21(25-14-27)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
InChIKeyOUJINOAVBIQSRB-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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Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The IUPAC name of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide (CID 56836592) is N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide.
What is the SMILES notation for N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The canonical SMILES for N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide is Cn1cnc(S(=O)(=O)NCCOc2cccc(C(CN)Cc3cc(F)cc(F)c3)c2)c1.
What is the InChIKey of N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-4-sulfonamide?
The InChIKey is OUJINOAVBIQSRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F2N4O3S/c1-27-13-21(25-14-27)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-methylimidazole-4-sulfonamide?
N-[2-[3-[1-amino-3-(3,5-difluorophenyl)propan-2-yl]phenoxy]ethyl]-1-methylimidazole-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-methylimidazole-4-sulfonamide is sourced from PubChem (CID 56836592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).