N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide

C22H25FN2O5S2 — CID 70164383

IUPACN-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S2CCC(c3ccc(N4CC(CO)OC4=O)cc3F)CC2)cc1
InChIInChI=1S/C22H25FN2O5S2/c1-15-2-5-19(6-3-15)32(28,29)24-31-10-8-16(9-11-31)20-7-4-17(12-21(20)23)25-13-18(14-26)30-22(25)27/h2-7,12,16,18,26H,8-11,13-14H2,1H3
InChIKeyBALFLQZPYTXCEU-UHFFFAOYSA-N
MW480.58 g/mol
LogP3.52
Rot. Bonds5

About N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide

N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide (PubChem CID 70164383) has the molecular formula C22H25FN2O5S2 and a molecular weight of 480.58 g/mol. Its IUPAC name is N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide
PubChem CID70164383
Molecular FormulaC22H25FN2O5S2
Molecular Weight480.58 g/mol
Exact Mass480.12
IUPAC NameN-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N=S2CCC(c3ccc(N4CC(CO)OC4=O)cc3F)CC2)cc1
InChIInChI=1S/C22H25FN2O5S2/c1-15-2-5-19(6-3-15)32(28,29)24-31-10-8-16(9-11-31)20-7-4-17(12-21(20)23)25-13-18(14-26)30-22(25)27/h2-7,12,16,18,26H,8-11,13-14H2,1H3
InChIKeyBALFLQZPYTXCEU-UHFFFAOYSA-N
XLogP3.52
TPSA96.27 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.58
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[3-fluoro-4-[(4R)-2-hydroxythian-4-yl]phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 70196946
N-[[3-[3-fluoro-4-(1-oxothian-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 20671340
(5R)-3-[4-(3,6-dihydro-2H-pyran-2-yl)-3-fluorophenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 54325845
N-[[3-[3-fluoro-4-(oxan-4-yl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 22625716
5-(hydroxymethyl)-3-(4-phenylphenyl)-1,3-oxazolidin-2-one;4-methylbenzenesulfonic acid
CID 19788088
2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]benzonitrile
CID 78008729
[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]boronic acid;methane
CID 145042333
N-[[3-[4-(1,1-dioxothian-4-yl)-3-fluorophenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 18613632
3-[3-fluoro-4-(1-oxo-1,4-thiazinan-4-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 22943616
(5R)-3-[3-fluoro-4-(4-methylpiperidin-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 10566736
3-[3-fluoro-4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 76556203
3-(3-fluoro-4-prop-2-enylphenyl)-5-(hydroxymethyl)-1,3-oxazolidin-2-one
CID 91270425

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide?
The IUPAC name of N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide (CID 70164383) is N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N=S2CCC(c3ccc(N4CC(CO)OC4=O)cc3F)CC2)cc1.
What is the InChIKey of N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide?
The InChIKey is BALFLQZPYTXCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN2O5S2/c1-15-2-5-19(6-3-15)32(28,29)24-31-10-8-16(9-11-31)20-7-4-17(12-21(20)23)25-13-18(14-26)30-22(25)27/h2-7,12,16,18,26H,8-11,13-14H2,1H3.
What are the key properties of N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide?
N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide has a molecular weight of 480.58 g/mol, XLogP of 3.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-fluoro-4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]thian-1-ylidene]-4-methylbenzenesulfonamide is sourced from PubChem (CID 70164383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).