N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

C22H28N2O6S — CID 133230550

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)NC(C)c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C22H28N2O6S/c1-16(17-10-11-20-21(15-17)30-14-13-29-20)23-22(25)9-6-12-24(31(3,26)27)18-7-4-5-8-19(18)28-2/h4-5,7-8,10-11,15-16H,6,9,12-14H2,1-3H3,(H,23,25)
InChIKeyDHNBWHVUVKYZBA-UHFFFAOYSA-N
MW448.54 g/mol
LogP2.89
Rot. Bonds9

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133230550) has the molecular formula C22H28N2O6S and a molecular weight of 448.54 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID133230550
Molecular FormulaC22H28N2O6S
Molecular Weight448.54 g/mol
Exact Mass448.17
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
SMILESCOc1ccccc1N(CCCC(=O)NC(C)c1ccc2c(c1)OCCO2)S(C)(=O)=O
InChIInChI=1S/C22H28N2O6S/c1-16(17-10-11-20-21(15-17)30-14-13-29-20)23-22(25)9-6-12-24(31(3,26)27)18-7-4-5-8-19(18)28-2/h4-5,7-8,10-11,15-16H,6,9,12-14H2,1-3H3,(H,23,25)
InChIKeyDHNBWHVUVKYZBA-UHFFFAOYSA-N
XLogP2.89
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.54
LogP ≤ 52.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-(2-methoxy-N-methylsulfonylanilino)-N-(1-phenylethyl)butanamide
CID 132659275
4-(2-methoxy-N-methylsulfonylanilino)-N-[(1S)-1-(4-methoxyphenyl)ethyl]butanamide
CID 99132826
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133230308
2-[N-(benzenesulfonyl)-2-methoxyanilino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]acetamide
CID 133164973
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125064049
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 125063442
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 133230564
N-[(2S)-butan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132825
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(2,4-dimethoxy-N-methylsulfonylanilino)acetamide
CID 125063558
N-[1-(2,5-dimethoxyphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 133210923
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide
CID 99132883
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonylanilino)acetamide
CID 133165013

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide (CID 133230550) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is COc1ccccc1N(CCCC(=O)NC(C)c1ccc2c(c1)OCCO2)S(C)(=O)=O.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is DHNBWHVUVKYZBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6S/c1-16(17-10-11-20-21(15-17)30-14-13-29-20)23-22(25)9-6-12-24(31(3,26)27)18-7-4-5-8-19(18)28-2/h4-5,7-8,10-11,15-16H,6,9,12-14H2,1-3H3,(H,23,25).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 448.54 g/mol, XLogP of 2.89, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133230550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).