(2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide

C19H20FNO4S — CID 134521670

IUPAC(2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide
SMILESC[C@H](C(=O)N[C@H]1COc2ccccc2[C@@H]1S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO4S/c1-12(13-7-9-14(20)10-8-13)19(22)21-16-11-25-17-6-4-3-5-15(17)18(16)26(2,23)24/h3-10,12,16,18H,11H2,1-2H3,(H,21,22)/t12-,16-,18-/m0/s1
InChIKeyDKLUNKKXISSMIY-IWEFOYFVSA-N
MW377.44 g/mol
LogP2.59
Rot. Bonds4

About (2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide

(2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide (PubChem CID 134521670) has the molecular formula C19H20FNO4S and a molecular weight of 377.44 g/mol. Its IUPAC name is (2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide
PubChem CID134521670
Molecular FormulaC19H20FNO4S
Molecular Weight377.44 g/mol
Exact Mass377.11
IUPAC Name(2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide
SMILESC[C@H](C(=O)N[C@H]1COc2ccccc2[C@@H]1S(C)(=O)=O)c1ccc(F)cc1
InChIInChI=1S/C19H20FNO4S/c1-12(13-7-9-14(20)10-8-13)19(22)21-16-11-25-17-6-4-3-5-15(17)18(16)26(2,23)24/h3-10,12,16,18H,11H2,1-2H3,(H,21,22)/t12-,16-,18-/m0/s1
InChIKeyDKLUNKKXISSMIY-IWEFOYFVSA-N
XLogP2.59
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide?
The IUPAC name of (2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide (CID 134521670) is (2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide.
What is the SMILES notation for (2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide?
The canonical SMILES for (2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide is C[C@H](C(=O)N[C@H]1COc2ccccc2[C@@H]1S(C)(=O)=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide?
The InChIKey is DKLUNKKXISSMIY-IWEFOYFVSA-N. The full InChI is InChI=1S/C19H20FNO4S/c1-12(13-7-9-14(20)10-8-13)19(22)21-16-11-25-17-6-4-3-5-15(17)18(16)26(2,23)24/h3-10,12,16,18H,11H2,1-2H3,(H,21,22)/t12-,16-,18-/m0/s1.
What are the key properties of (2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide?
(2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide has a molecular weight of 377.44 g/mol, XLogP of 2.59, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-fluorophenyl)-N-[(3S,4S)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]propanamide is sourced from PubChem (CID 134521670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).