N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide

C19H22FNO5S2 — CID 58869177

IUPACN-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1
InChIInChI=1S/C19H22FNO5S2/c1-3-27(22,23)21(2)13-16-9-7-14-8-10-18(12-19(14)26-16)28(24,25)17-6-4-5-15(20)11-17/h4-6,8,10-12,16H,3,7,9,13H2,1-2H3/t16-/m1/s1
InChIKeyPORHDFCDMMEVIE-MRXNPFEDSA-N
MW427.52 g/mol
LogP2.63
Rot. Bonds6

About N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide

N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide (PubChem CID 58869177) has the molecular formula C19H22FNO5S2 and a molecular weight of 427.52 g/mol. Its IUPAC name is N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide.

Molecular Properties

Compound NameN-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide
PubChem CID58869177
Molecular FormulaC19H22FNO5S2
Molecular Weight427.52 g/mol
Exact Mass427.09
IUPAC NameN-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide
SMILESCCS(=O)(=O)N(C)C[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1
InChIInChI=1S/C19H22FNO5S2/c1-3-27(22,23)21(2)13-16-9-7-14-8-10-18(12-19(14)26-16)28(24,25)17-6-4-5-15(20)11-17/h4-6,8,10-12,16H,3,7,9,13H2,1-2H3/t16-/m1/s1
InChIKeyPORHDFCDMMEVIE-MRXNPFEDSA-N
XLogP2.63
TPSA80.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide?
The IUPAC name of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide (CID 58869177) is N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide.
What is the SMILES notation for N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide?
The canonical SMILES for N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide is CCS(=O)(=O)N(C)C[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1.
What is the InChIKey of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide?
The InChIKey is PORHDFCDMMEVIE-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22FNO5S2/c1-3-27(22,23)21(2)13-16-9-7-14-8-10-18(12-19(14)26-16)28(24,25)17-6-4-5-15(20)11-17/h4-6,8,10-12,16H,3,7,9,13H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide?
N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide has a molecular weight of 427.52 g/mol, XLogP of 2.63, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]-N-methylethanesulfonamide is sourced from PubChem (CID 58869177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).