3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide

C23H31FN2O5S2 — CID 175112483

IUPAC3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)c1cccc(COc2ccc(S(=O)(=O)C/C(F)=C/CN)cc2)c1
InChIInChI=1S/C23H31FN2O5S2/c1-17(2)26(18(3)4)33(29,30)23-7-5-6-19(14-23)15-31-21-8-10-22(11-9-21)32(27,28)16-20(24)12-13-25/h5-12,14,17-18H,13,15-16,25H2,1-4H3/b20-12-
InChIKeyFIWTYSCUYTXURF-NDENLUEZSA-N
MW498.64 g/mol
LogP3.66
Rot. Bonds11

About 3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide

3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide (PubChem CID 175112483) has the molecular formula C23H31FN2O5S2 and a molecular weight of 498.64 g/mol. Its IUPAC name is 3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide.

Molecular Properties

Compound Name3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide
PubChem CID175112483
Molecular FormulaC23H31FN2O5S2
Molecular Weight498.64 g/mol
Exact Mass498.17
IUPAC Name3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide
SMILESCC(C)N(C(C)C)S(=O)(=O)c1cccc(COc2ccc(S(=O)(=O)C/C(F)=C/CN)cc2)c1
InChIInChI=1S/C23H31FN2O5S2/c1-17(2)26(18(3)4)33(29,30)23-7-5-6-19(14-23)15-31-21-8-10-22(11-9-21)32(27,28)16-20(24)12-13-25/h5-12,14,17-18H,13,15-16,25H2,1-4H3/b20-12-
InChIKeyFIWTYSCUYTXURF-NDENLUEZSA-N
XLogP3.66
TPSA106.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide?
The IUPAC name of 3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide (CID 175112483) is 3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide.
What is the SMILES notation for 3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide?
The canonical SMILES for 3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide is CC(C)N(C(C)C)S(=O)(=O)c1cccc(COc2ccc(S(=O)(=O)C/C(F)=C/CN)cc2)c1.
What is the InChIKey of 3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide?
The InChIKey is FIWTYSCUYTXURF-NDENLUEZSA-N. The full InChI is InChI=1S/C23H31FN2O5S2/c1-17(2)26(18(3)4)33(29,30)23-7-5-6-19(14-23)15-31-21-8-10-22(11-9-21)32(27,28)16-20(24)12-13-25/h5-12,14,17-18H,13,15-16,25H2,1-4H3/b20-12-.
What are the key properties of 3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide?
3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide has a molecular weight of 498.64 g/mol, XLogP of 3.66, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[(Z)-4-amino-2-fluorobut-2-enyl]sulfonylphenoxy]methyl]-N,N-di(propan-2-yl)benzenesulfonamide is sourced from PubChem (CID 175112483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).