N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide

C27H30N2O7S — CID 133165053

IUPACN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H30N2O7S/c1-18-5-8-21(9-6-18)29(37(31,32)22-10-12-23(33-3)25(16-22)34-4)17-27(30)28-19(2)20-7-11-24-26(15-20)36-14-13-35-24/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,28,30)
InChIKeySFCPWZIRKXGXQE-UHFFFAOYSA-N
MW526.61 g/mol
LogP3.86
Rot. Bonds9

About N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide

N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide (PubChem CID 133165053) has the molecular formula C27H30N2O7S and a molecular weight of 526.61 g/mol. Its IUPAC name is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide.

Molecular Properties

Compound NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
PubChem CID133165053
Molecular FormulaC27H30N2O7S
Molecular Weight526.61 g/mol
Exact Mass526.18
IUPAC NameN-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1OC
InChIInChI=1S/C27H30N2O7S/c1-18-5-8-21(9-6-18)29(37(31,32)22-10-12-23(33-3)25(16-22)34-4)17-27(30)28-19(2)20-7-11-24-26(15-20)36-14-13-35-24/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,28,30)
InChIKeySFCPWZIRKXGXQE-UHFFFAOYSA-N
XLogP3.86
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.61
LogP ≤ 53.86
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-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 133165001
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)acetamide
CID 133165103
2-[N-(2,3-dihydro-1,4-benzodioxin-6-ylsulfonyl)-4-fluoroanilino]-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46771302
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(4-methylphenyl)sulfonylanilino)acetamide
CID 24605167
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-fluoroanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 94012475
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-phenylethyl]acetamide
CID 2260743
2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)-N-(1-phenylethyl)acetamide
CID 3136595
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 125064530
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(3,4-dimethoxyphenyl)ethyl]acetamide
CID 46763712
2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)-N-[(1S)-1-(4-methylphenyl)ethyl]acetamide
CID 92681921
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[1-(4-methylphenyl)ethyl]acetamide
CID 53279201
2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 99130645

Frequently Asked Questions

What is the IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The IUPAC name of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide (CID 133165053) is N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide.
What is the SMILES notation for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The canonical SMILES for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide is COc1ccc(S(=O)(=O)N(CC(=O)NC(C)c2ccc3c(c2)OCCO3)c2ccc(C)cc2)cc1OC.
What is the InChIKey of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
The InChIKey is SFCPWZIRKXGXQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O7S/c1-18-5-8-21(9-6-18)29(37(31,32)22-10-12-23(33-3)25(16-22)34-4)17-27(30)28-19(2)20-7-11-24-26(15-20)36-14-13-35-24/h5-12,15-16,19H,13-14,17H2,1-4H3,(H,28,30).
What are the key properties of N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide?
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide has a molecular weight of 526.61 g/mol, XLogP of 3.86, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetamide is sourced from PubChem (CID 133165053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).