N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide

C22H26N2O4S — CID 11903219

IUPACN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide
SMILESCc1cccc(NC(=O)C[S@@](=O)CC(=O)NC[C@@H]2OCCc3ccccc32)c1C
InChIInChI=1S/C22H26N2O4S/c1-15-6-5-9-19(16(15)2)24-22(26)14-29(27)13-21(25)23-12-20-18-8-4-3-7-17(18)10-11-28-20/h3-9,20H,10-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,29-/m0/s1
InChIKeyPZPBYNRAXKNKDV-WRONEBCDSA-N
MW414.53 g/mol
LogP2.42
Rot. Bonds7

About N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide

N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide (PubChem CID 11903219) has the molecular formula C22H26N2O4S and a molecular weight of 414.53 g/mol. Its IUPAC name is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide.

Molecular Properties

Compound NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide
PubChem CID11903219
Molecular FormulaC22H26N2O4S
Molecular Weight414.53 g/mol
Exact Mass414.16
IUPAC NameN-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide
SMILESCc1cccc(NC(=O)C[S@@](=O)CC(=O)NC[C@@H]2OCCc3ccccc32)c1C
InChIInChI=1S/C22H26N2O4S/c1-15-6-5-9-19(16(15)2)24-22(26)14-29(27)13-21(25)23-12-20-18-8-4-3-7-17(18)10-11-28-20/h3-9,20H,10-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,29-/m0/s1
InChIKeyPZPBYNRAXKNKDV-WRONEBCDSA-N
XLogP2.42
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.53
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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ethyl 4-[[2-[[(1S)-3,4-dihydro-1H-isochromen-1-yl]methylamino]-2-oxoacetyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide?
The IUPAC name of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide (CID 11903219) is N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide.
What is the SMILES notation for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide?
The canonical SMILES for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide is Cc1cccc(NC(=O)C[S@@](=O)CC(=O)NC[C@@H]2OCCc3ccccc32)c1C.
What is the InChIKey of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide?
The InChIKey is PZPBYNRAXKNKDV-WRONEBCDSA-N. The full InChI is InChI=1S/C22H26N2O4S/c1-15-6-5-9-19(16(15)2)24-22(26)14-29(27)13-21(25)23-12-20-18-8-4-3-7-17(18)10-11-28-20/h3-9,20H,10-14H2,1-2H3,(H,23,25)(H,24,26)/t20-,29-/m0/s1.
What are the key properties of N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide?
N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide has a molecular weight of 414.53 g/mol, XLogP of 2.42, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methyl]-2-[(S)-[2-(2,3-dimethylanilino)-2-oxoethyl]sulfinyl]acetamide is sourced from PubChem (CID 11903219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).