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

C24H28FN3O5S — CID 134542446

IUPAC(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@@H](OC)c2ncc(F)cn2)cc1
InChIInChI=1S/C24H28FN3O5S/c1-17(23(33-4)24-26-13-20(25)14-27-24)34(29,30)28(15-18-5-9-21(31-2)10-6-18)16-19-7-11-22(32-3)12-8-19/h5-14,17,23H,15-16H2,1-4H3/t17-,23+/m0/s1
InChIKeyUXJZUOYVWAWXLF-GAJHUEQPSA-N
MW489.57 g/mol
LogP3.74
Rot. Bonds11

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

(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (PubChem CID 134542446) has the molecular formula C24H28FN3O5S and a molecular weight of 489.57 g/mol. Its IUPAC name is (1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
PubChem CID134542446
Molecular FormulaC24H28FN3O5S
Molecular Weight489.57 g/mol
Exact Mass489.17
IUPAC Name(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@@H](OC)c2ncc(F)cn2)cc1
InChIInChI=1S/C24H28FN3O5S/c1-17(23(33-4)24-26-13-20(25)14-27-24)34(29,30)28(15-18-5-9-21(31-2)10-6-18)16-19-7-11-22(32-3)12-8-19/h5-14,17,23H,15-16H2,1-4H3/t17-,23+/m0/s1
InChIKeyUXJZUOYVWAWXLF-GAJHUEQPSA-N
XLogP3.74
TPSA90.85 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.57
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The IUPAC name of (1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (CID 134542446) is (1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The canonical SMILES for (1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)[C@@H](C)[C@@H](OC)c2ncc(F)cn2)cc1.
What is the InChIKey of (1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The InChIKey is UXJZUOYVWAWXLF-GAJHUEQPSA-N. The full InChI is InChI=1S/C24H28FN3O5S/c1-17(23(33-4)24-26-13-20(25)14-27-24)34(29,30)28(15-18-5-9-21(31-2)10-6-18)16-19-7-11-22(32-3)12-8-19/h5-14,17,23H,15-16H2,1-4H3/t17-,23+/m0/s1.
What are the key properties of (1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
(1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide has a molecular weight of 489.57 g/mol, XLogP of 3.74, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(5-fluoropyrimidin-2-yl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is sourced from PubChem (CID 134542446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).