N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide

C21H26N2O5S — CID 30243362

IUPACN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)N[C@H]1CC(C)(C)Oc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C21H26N2O5S/c1-21(2)13-16(15-9-5-7-11-18(15)28-21)22-20(24)14-23(29(4,25)26)17-10-6-8-12-19(17)27-3/h5-12,16H,13-14H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyOJJXGTPJZUVAGB-INIZCTEOSA-N
MW418.52 g/mol
LogP2.88
Rot. Bonds6

About N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide

N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide (PubChem CID 30243362) has the molecular formula C21H26N2O5S and a molecular weight of 418.52 g/mol. Its IUPAC name is N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
PubChem CID30243362
Molecular FormulaC21H26N2O5S
Molecular Weight418.52 g/mol
Exact Mass418.16
IUPAC NameN-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccccc1N(CC(=O)N[C@H]1CC(C)(C)Oc2ccccc21)S(C)(=O)=O
InChIInChI=1S/C21H26N2O5S/c1-21(2)13-16(15-9-5-7-11-18(15)28-21)22-20(24)14-23(29(4,25)26)17-10-6-8-12-19(17)27-3/h5-12,16H,13-14H2,1-4H3,(H,22,24)/t16-/m0/s1
InChIKeyOJJXGTPJZUVAGB-INIZCTEOSA-N
XLogP2.88
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.52
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30220856
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 30221696
2-(2,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132667340
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 43895234
2-[N-(benzenesulfonyl)-2-ethoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892499
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetamide
CID 100770125
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895703
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242407
2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43892687
2-(3-bromo-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895482
2-(2-methoxy-N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30243488
2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43893109

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide (CID 30243362) is N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide is COc1ccccc1N(CC(=O)N[C@H]1CC(C)(C)Oc2ccccc21)S(C)(=O)=O.
What is the InChIKey of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is OJJXGTPJZUVAGB-INIZCTEOSA-N. The full InChI is InChI=1S/C21H26N2O5S/c1-21(2)13-16(15-9-5-7-11-18(15)28-21)22-20(24)14-23(29(4,25)26)17-10-6-8-12-19(17)27-3/h5-12,16H,13-14H2,1-4H3,(H,22,24)/t16-/m0/s1.
What are the key properties of N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide?
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 418.52 g/mol, XLogP of 2.88, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 30243362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).