N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

C22H28N2O5S2 — CID 100759651

IUPACN-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCOc1ccc2c(c1)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)CC(C)(C)O2
InChIInChI=1S/C22H28N2O5S2/c1-22(2)13-19(18-12-15(28-4)6-11-20(18)29-22)23-21(25)14-24(3)31(26,27)17-9-7-16(30-5)8-10-17/h6-12,19H,13-14H2,1-5H3,(H,23,25)/t19-/m1/s1
InChIKeyHAJDSWHRGMJGAP-LJQANCHMSA-N
MW464.61 g/mol
LogP3.46
Rot. Bonds7

About N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide

N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (PubChem CID 100759651) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.

Molecular Properties

Compound NameN-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
PubChem CID100759651
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC NameN-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
SMILESCOc1ccc2c(c1)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)CC(C)(C)O2
InChIInChI=1S/C22H28N2O5S2/c1-22(2)13-19(18-12-15(28-4)6-11-20(18)29-22)23-21(25)14-24(3)31(26,27)17-9-7-16(30-5)8-10-17/h6-12,19H,13-14H2,1-5H3,(H,23,25)/t19-/m1/s1
InChIKeyHAJDSWHRGMJGAP-LJQANCHMSA-N
XLogP3.46
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide
CID 133184569
2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894056
2-[benzenesulfonyl(methyl)amino]-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 124569374
2-[N-(benzenesulfonyl)-2-ethylanilino]-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892128
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43898180
2-(5-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894882
2-[methyl-(4-methylphenyl)sulfonylamino]-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132665004
2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43894485
2-(3,4-dimethoxy-N-methylsulfonylanilino)-N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895735
N-(6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-phenylsulfanylacetamide
CID 132653944
N-[(4S)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-methylpropanamide
CID 95875389
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897063

Frequently Asked Questions

What is the IUPAC name of N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The IUPAC name of N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide (CID 100759651) is N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide.
What is the SMILES notation for N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The canonical SMILES for N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is COc1ccc2c(c1)[C@H](NC(=O)CN(C)S(=O)(=O)c1ccc(SC)cc1)CC(C)(C)O2.
What is the InChIKey of N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
The InChIKey is HAJDSWHRGMJGAP-LJQANCHMSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-22(2)13-19(18-12-15(28-4)6-11-20(18)29-22)23-21(25)14-24(3)31(26,27)17-9-7-16(30-5)8-10-17/h6-12,19H,13-14H2,1-5H3,(H,23,25)/t19-/m1/s1.
What are the key properties of N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide?
N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide has a molecular weight of 464.61 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4R)-6-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-[methyl-(4-methylsulfanylphenyl)sulfonylamino]acetamide is sourced from PubChem (CID 100759651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).