N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

C22H27N3O7S — CID 43899328

IUPACN-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C22H27N3O7S/c1-14-6-7-15(25(27)28)10-19(14)24(33(5,29)30)13-21(26)23-18-12-22(2,3)32-20-11-16(31-4)8-9-17(18)20/h6-11,18H,12-13H2,1-5H3,(H,23,26)
InChIKeyYMMYLMMLYYGUBB-UHFFFAOYSA-N
MW477.54 g/mol
LogP3.10
Rot. Bonds7

About N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide

N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (PubChem CID 43899328) has the molecular formula C22H27N3O7S and a molecular weight of 477.54 g/mol. Its IUPAC name is N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.

Molecular Properties

Compound NameN-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
PubChem CID43899328
Molecular FormulaC22H27N3O7S
Molecular Weight477.54 g/mol
Exact Mass477.16
IUPAC NameN-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide
SMILESCOc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O
InChIInChI=1S/C22H27N3O7S/c1-14-6-7-15(25(27)28)10-19(14)24(33(5,29)30)13-21(26)23-18-12-22(2,3)32-20-11-16(31-4)8-9-17(18)20/h6-11,18H,12-13H2,1-5H3,(H,23,26)
InChIKeyYMMYLMMLYYGUBB-UHFFFAOYSA-N
XLogP3.10
TPSA128.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2,5-dimethyl-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895274
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895703
2-[N-(benzenesulfonyl)-2-methylanilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43891889
2-(4-tert-butyl-N-methylsulfonylanilino)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899296
2-(4-ethoxy-N-methylsulfonylanilino)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43895641
2-(N-methylsulfonyl-3-nitroanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30230657
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30220856
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetamide
CID 43897063
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899188
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 43901579
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30218964
2-[N-(dimethylsulfamoyl)anilino]-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132674188

Frequently Asked Questions

What is the IUPAC name of N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The IUPAC name of N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide (CID 43899328) is N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide.
What is the SMILES notation for N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The canonical SMILES for N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is COc1ccc2c(c1)OC(C)(C)CC2NC(=O)CN(c1cc([N+](=O)[O-])ccc1C)S(C)(=O)=O.
What is the InChIKey of N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
The InChIKey is YMMYLMMLYYGUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7S/c1-14-6-7-15(25(27)28)10-19(14)24(33(5,29)30)13-21(26)23-18-12-22(2,3)32-20-11-16(31-4)8-9-17(18)20/h6-11,18H,12-13H2,1-5H3,(H,23,26).
What are the key properties of N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide?
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide has a molecular weight of 477.54 g/mol, XLogP of 3.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)acetamide is sourced from PubChem (CID 43899328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).