N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide

C20H21FN2O4S — CID 3220568

IUPACN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide
SMILESO=C(CS(=O)CC(=O)Nc1ccc(F)cc1)NCC1OCCc2ccccc21
InChIInChI=1S/C20H21FN2O4S/c21-15-5-7-16(8-6-15)23-20(25)13-28(26)12-19(24)22-11-18-17-4-2-1-3-14(17)9-10-27-18/h1-8,18H,9-13H2,(H,22,24)(H,23,25)
InChIKeyYLOJKUYNDMOYKL-UHFFFAOYSA-N
MW404.46 g/mol
LogP1.94
Rot. Bonds7

About N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide

N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide (PubChem CID 3220568) has the molecular formula C20H21FN2O4S and a molecular weight of 404.46 g/mol. Its IUPAC name is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide.

Molecular Properties

Compound NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide
PubChem CID3220568
Molecular FormulaC20H21FN2O4S
Molecular Weight404.46 g/mol
Exact Mass404.12
IUPAC NameN-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide
SMILESO=C(CS(=O)CC(=O)Nc1ccc(F)cc1)NCC1OCCc2ccccc21
InChIInChI=1S/C20H21FN2O4S/c21-15-5-7-16(8-6-15)23-20(25)13-28(26)12-19(24)22-11-18-17-4-2-1-3-14(17)9-10-27-18/h1-8,18H,9-13H2,(H,22,24)(H,23,25)
InChIKeyYLOJKUYNDMOYKL-UHFFFAOYSA-N
XLogP1.94
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide
CID 11903219
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-N'-(4-methoxyphenyl)oxamide
CID 40918392
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-oxo-2-pyrrolidin-1-ylacetamide
CID 7270613
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-3-morpholin-4-ylpropanamide
CID 2902614
N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-pyridin-3-ylacetamide
CID 99957581
ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate
CID 7470331
2-[(1R)-3,4-dihydro-1H-isochromen-1-yl]-N-[4-(1H-imidazol-2-yl)phenyl]acetamide
CID 124563433
2-[(1S)-3,4-dihydro-1H-isochromen-1-yl]-N-[4-(1H-imidazol-2-yl)phenyl]acetamide
CID 124563434
2-chloro-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 2881036
(3S)-N-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(4-hydroxyphenyl)-3-phenylpropanamide
CID 1087491
2-bromo-N-(3,4-dihydro-1H-isochromen-1-ylmethyl)benzamide
CID 3132819
(3R)-N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-3-(2-hydroxyphenyl)-3-phenylpropanamide
CID 1147532

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide?
The IUPAC name of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide (CID 3220568) is N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide.
What is the SMILES notation for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide?
The canonical SMILES for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide is O=C(CS(=O)CC(=O)Nc1ccc(F)cc1)NCC1OCCc2ccccc21.
What is the InChIKey of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide?
The InChIKey is YLOJKUYNDMOYKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21FN2O4S/c21-15-5-7-16(8-6-15)23-20(25)13-28(26)12-19(24)22-11-18-17-4-2-1-3-14(17)9-10-27-18/h1-8,18H,9-13H2,(H,22,24)(H,23,25).
What are the key properties of N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide?
N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide has a molecular weight of 404.46 g/mol, XLogP of 1.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dihydro-1H-isochromen-1-ylmethyl)-2-[2-(4-fluoroanilino)-2-oxoethyl]sulfinylacetamide is sourced from PubChem (CID 3220568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).