2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide

C12H18FNO5S2 — CID 61045032

IUPAC2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO5S2/c1-3-6-14(7-8-15)21(18,19)12-9-10(20(2,16)17)4-5-11(12)13/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyADNFVCMPOGNYBZ-UHFFFAOYSA-N
MW339.41 g/mol
LogP0.62
Rot. Bonds7

About 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide

2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide (PubChem CID 61045032) has the molecular formula C12H18FNO5S2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide.

Molecular Properties

Compound Name2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide
PubChem CID61045032
Molecular FormulaC12H18FNO5S2
Molecular Weight339.41 g/mol
Exact Mass339.06
IUPAC Name2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide
SMILESCCCN(CCO)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F
InChIInChI=1S/C12H18FNO5S2/c1-3-6-14(7-8-15)21(18,19)12-9-10(20(2,16)17)4-5-11(12)13/h4-5,9,15H,3,6-8H2,1-2H3
InChIKeyADNFVCMPOGNYBZ-UHFFFAOYSA-N
XLogP0.62
TPSA91.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.41
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide?
The IUPAC name of 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide (CID 61045032) is 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide.
What is the SMILES notation for 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide?
The canonical SMILES for 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide is CCCN(CCO)S(=O)(=O)c1cc(S(C)(=O)=O)ccc1F.
What is the InChIKey of 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide?
The InChIKey is ADNFVCMPOGNYBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18FNO5S2/c1-3-6-14(7-8-15)21(18,19)12-9-10(20(2,16)17)4-5-11(12)13/h4-5,9,15H,3,6-8H2,1-2H3.
What are the key properties of 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide?
2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide has a molecular weight of 339.41 g/mol, XLogP of 0.62, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-N-(2-hydroxyethyl)-5-methylsulfonyl-N-propylbenzenesulfonamide is sourced from PubChem (CID 61045032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).