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

C25H29FN2O5S — CID 122702413

IUPAC(1S,2S)-1-(5-fluoro-2-pyridinyl)-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)c2ccc(F)cn2)cc1
InChIInChI=1S/C25H29FN2O5S/c1-18(25(33-4)24-14-9-21(26)15-27-24)34(29,30)28(16-19-5-10-22(31-2)11-6-19)17-20-7-12-23(32-3)13-8-20/h5-15,18,25H,16-17H2,1-4H3/t18-,25+/m0/s1
InChIKeyPIQOBIAVCHCNCE-AVRWGWEMSA-N
MW488.58 g/mol
LogP4.35
Rot. Bonds11

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

(1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (PubChem CID 122702413) has the molecular formula C25H29FN2O5S and a molecular weight of 488.58 g/mol. Its IUPAC name is (1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.

Molecular Properties

Compound Name(1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide
PubChem CID122702413
Molecular FormulaC25H29FN2O5S
Molecular Weight488.58 g/mol
Exact Mass488.18
IUPAC Name(1S,2S)-1-(5-fluoro-2-pyridinyl)-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)c2ccc(F)cn2)cc1
InChIInChI=1S/C25H29FN2O5S/c1-18(25(33-4)24-14-9-21(26)15-27-24)34(29,30)28(16-19-5-10-22(31-2)11-6-19)17-20-7-12-23(32-3)13-8-20/h5-15,18,25H,16-17H2,1-4H3/t18-,25+/m0/s1
InChIKeyPIQOBIAVCHCNCE-AVRWGWEMSA-N
XLogP4.35
TPSA77.96 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.58
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The IUPAC name of (1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide (CID 122702413) is (1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide.
What is the SMILES notation for (1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The canonical SMILES for (1S,2S)-1-(5-fluoro-2-pyridinyl)-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)c2ccc(F)cn2)cc1.
What is the InChIKey of (1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
The InChIKey is PIQOBIAVCHCNCE-AVRWGWEMSA-N. The full InChI is InChI=1S/C25H29FN2O5S/c1-18(25(33-4)24-14-9-21(26)15-27-24)34(29,30)28(16-19-5-10-22(31-2)11-6-19)17-20-7-12-23(32-3)13-8-20/h5-15,18,25H,16-17H2,1-4H3/t18-,25+/m0/s1.
What are the key properties of (1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide?
(1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide has a molecular weight of 488.58 g/mol, XLogP of 4.35, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S)-1-(5-fluoro-2-pyridinyl)-1-methoxy-N,N-bis[(4-methoxyphenyl)methyl]propane-2-sulfonamide is sourced from PubChem (CID 122702413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).