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

C19H22FNO5S2 — CID 58869159

IUPACN-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1
InChIInChI=1S/C19H22FNO5S2/c1-13(2)28(24,25)21-12-16-8-6-14-7-9-18(11-19(14)26-16)27(22,23)17-5-3-4-15(20)10-17/h3-5,7,9-11,13,16,21H,6,8,12H2,1-2H3/t16-/m1/s1
InChIKeyKGXAFTUVAYFUEW-MRXNPFEDSA-N
MW427.52 g/mol
LogP2.68
Rot. Bonds6

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

N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]propane-2-sulfonamide (PubChem CID 58869159) 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]propane-2-sulfonamide.

Molecular Properties

Compound NameN-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]propane-2-sulfonamide
PubChem CID58869159
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]propane-2-sulfonamide
SMILESCC(C)S(=O)(=O)NC[C@H]1CCc2ccc(S(=O)(=O)c3cccc(F)c3)cc2O1
InChIInChI=1S/C19H22FNO5S2/c1-13(2)28(24,25)21-12-16-8-6-14-7-9-18(11-19(14)26-16)27(22,23)17-5-3-4-15(20)10-17/h3-5,7,9-11,13,16,21H,6,8,12H2,1-2H3/t16-/m1/s1
InChIKeyKGXAFTUVAYFUEW-MRXNPFEDSA-N
XLogP2.68
TPSA89.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.52
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]ethanol
CID 58869142
2-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methylamino]acetamide
CID 58869133
N-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]-2-hydroxypropanamide
CID 69089058
(2R)-2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]propanamide
CID 69089871
N-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]propanamide
CID 69089444
[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methanamine
CID 58869146
2-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methylamino]-N-methylacetamide
CID 66917439
1-[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]-N-methylmethanamine;[(2R)-7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl 4-methylbenzenesulfonate
CID 160998692
(3R)-1-[[7-(benzenesulfonyl)-3,4-dihydro-2H-chromen-2-yl]methyl]pyrrolidin-3-ol
CID 66917412
N-methyl-N-[[(2S)-7-methylsulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]ethanamine
CID 129384674
N-benzyl-1-[(2S)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]methanamine
CID 54200485
methyl N-[[6-(3-fluorophenyl)sulfonyl-1,2,3,4-tetrahydronaphthalen-1-yl]methyl]carbamate
CID 66651422

Frequently Asked Questions

What is the IUPAC name of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]propane-2-sulfonamide?
The IUPAC name of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]propane-2-sulfonamide (CID 58869159) is N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]propane-2-sulfonamide.
What is the SMILES notation for N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]propane-2-sulfonamide?
The canonical SMILES for N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]propane-2-sulfonamide is CC(C)S(=O)(=O)NC[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]propane-2-sulfonamide?
The InChIKey is KGXAFTUVAYFUEW-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H22FNO5S2/c1-13(2)28(24,25)21-12-16-8-6-14-7-9-18(11-19(14)26-16)27(22,23)17-5-3-4-15(20)10-17/h3-5,7,9-11,13,16,21H,6,8,12H2,1-2H3/t16-/m1/s1.
What are the key properties of N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]propane-2-sulfonamide?
N-[[(2R)-7-(3-fluorophenyl)sulfonyl-3,4-dihydro-2H-chromen-2-yl]methyl]propane-2-sulfonamide has a molecular weight of 427.52 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 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]propane-2-sulfonamide is sourced from PubChem (CID 58869159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).