N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide

C21H26N2O7S — CID 125063558

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C21H26N2O7S/c1-14(15-5-8-18-20(11-15)30-10-9-29-18)22-21(24)13-23(31(4,25)26)17-7-6-16(27-2)12-19(17)28-3/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyPMGGMOGJTLLFHW-CQSZACIVSA-N
MW450.51 g/mol
LogP2.12
Rot. Bonds8

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide (PubChem CID 125063558) has the molecular formula C21H26N2O7S and a molecular weight of 450.51 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
PubChem CID125063558
Molecular FormulaC21H26N2O7S
Molecular Weight450.51 g/mol
Exact Mass450.15
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
SMILESCOc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C21H26N2O7S/c1-14(15-5-8-18-20(11-15)30-10-9-29-18)22-21(24)13-23(31(4,25)26)17-7-6-16(27-2)12-19(17)28-3/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,22,24)/t14-/m1/s1
InChIKeyPMGGMOGJTLLFHW-CQSZACIVSA-N
XLogP2.12
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetamide
CID 133165116
2-(2,4-dimethoxy-N-methylsulfonylanilino)-N-[1-(2,5-dimethoxyphenyl)ethyl]acetamide
CID 133163169
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164973
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133165013
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 133230384
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 125064538
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-methylsulfonylanilino)acetamide
CID 125063454
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133230550
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 43910376
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 93488377
2-(2,5-dimethoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]acetamide
CID 94012884
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[(1S)-1-(3,4-dimethylphenyl)ethyl]acetamide
CID 30252772

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide (CID 125063558) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide is COc1ccc(N(CC(=O)N[C@H](C)c2ccc3c(c2)OCCO3)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
The InChIKey is PMGGMOGJTLLFHW-CQSZACIVSA-N. The full InChI is InChI=1S/C21H26N2O7S/c1-14(15-5-8-18-20(11-15)30-10-9-29-18)22-21(24)13-23(31(4,25)26)17-7-6-16(27-2)12-19(17)28-3/h5-8,11-12,14H,9-10,13H2,1-4H3,(H,22,24)/t14-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide has a molecular weight of 450.51 g/mol, XLogP of 2.12, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide is sourced from PubChem (CID 125063558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).