(2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide

C23H25F2N3O4S — CID 134542011

IUPAC(2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@](C)(F)c2ncc(F)cn2)cc1
InChIInChI=1S/C23H25F2N3O4S/c1-23(25,22-26-12-19(24)13-27-22)16-33(29,30)28(14-17-4-8-20(31-2)9-5-17)15-18-6-10-21(32-3)11-7-18/h4-13H,14-16H2,1-3H3/t23-/m1/s1
InChIKeyJSQIJSDJFOLDQH-HSZRJFAPSA-N
MW477.53 g/mol
LogP3.85
Rot. Bonds10

About (2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide

(2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide (PubChem CID 134542011) has the molecular formula C23H25F2N3O4S and a molecular weight of 477.53 g/mol. Its IUPAC name is (2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name(2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
PubChem CID134542011
Molecular FormulaC23H25F2N3O4S
Molecular Weight477.53 g/mol
Exact Mass477.15
IUPAC Name(2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@](C)(F)c2ncc(F)cn2)cc1
InChIInChI=1S/C23H25F2N3O4S/c1-23(25,22-26-12-19(24)13-27-22)16-33(29,30)28(14-17-4-8-20(31-2)9-5-17)15-18-6-10-21(32-3)11-7-18/h4-13H,14-16H2,1-3H3/t23-/m1/s1
InChIKeyJSQIJSDJFOLDQH-HSZRJFAPSA-N
XLogP3.85
TPSA81.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.53
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of (2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide (CID 134542011) is (2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for (2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for (2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)C[C@@](C)(F)c2ncc(F)cn2)cc1.
What is the InChIKey of (2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
The InChIKey is JSQIJSDJFOLDQH-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H25F2N3O4S/c1-23(25,22-26-12-19(24)13-27-22)16-33(29,30)28(14-17-4-8-20(31-2)9-5-17)15-18-6-10-21(32-3)11-7-18/h4-13H,14-16H2,1-3H3/t23-/m1/s1.
What are the key properties of (2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide?
(2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide has a molecular weight of 477.53 g/mol, XLogP of 3.85, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-2-(5-fluoropyrimidin-2-yl)-N,N-bis[(4-methoxyphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 134542011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).