N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide

C27H30N2O6S — CID 125063811

IUPACN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide
SMILESCCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H30N2O6S/c1-4-33-24-12-10-23(11-13-24)29(36(3,31)32)18-20-5-7-21(8-6-20)27(30)28-19(2)22-9-14-25-26(17-22)35-16-15-34-25/h5-14,17,19H,4,15-16,18H2,1-3H3,(H,28,30)/t19-/m1/s1
InChIKeyUCYSCQPFBMYYMY-LJQANCHMSA-N
MW510.61 g/mol
LogP4.31
Rot. Bonds9

About N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide

N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 125063811) has the molecular formula C27H30N2O6S and a molecular weight of 510.61 g/mol. Its IUPAC name is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide
PubChem CID125063811
Molecular FormulaC27H30N2O6S
Molecular Weight510.61 g/mol
Exact Mass510.18
IUPAC NameN-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide
SMILESCCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C27H30N2O6S/c1-4-33-24-12-10-23(11-13-24)29(36(3,31)32)18-20-5-7-21(8-6-20)27(30)28-19(2)22-9-14-25-26(17-22)35-16-15-34-25/h5-14,17,19H,4,15-16,18H2,1-3H3,(H,28,30)/t19-/m1/s1
InChIKeyUCYSCQPFBMYYMY-LJQANCHMSA-N
XLogP4.31
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.61
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-[(4-ethoxy-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-ethylphenyl)ethyl]benzamide
CID 125060844
4-[(2,6-dichlorophenyl)methyl-methylsulfonylamino]-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]benzamide
CID 133165193
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(N-methylsulfonyl-4-propoxyanilino)acetamide
CID 133230384
(2S)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125063620
N-[(1R)-1-(4-ethoxyphenyl)ethyl]-4-[(2-methylphenyl)methyl-methylsulfonylamino]benzamide
CID 94018526
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-prop-2-enoxybenzamide
CID 133230488
N-[(1S)-1-(4-ethoxyphenyl)ethyl]-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 92679749
2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]-N-[1-(4-ethoxyphenyl)ethyl]propanamide
CID 43905709
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[(1R)-1-(4-methoxyphenyl)ethyl]benzamide
CID 92675362
4-[(3,4-dimethyl-N-methylsulfonylanilino)methyl]-N-[1-(4-methoxyphenyl)ethyl]benzamide
CID 53280421
4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[(1S)-1-(4-ethylphenyl)ethyl]benzamide
CID 100544112
N-[1-(4-ethylphenyl)ethyl]-4-[(4-fluorophenyl)methyl-methylsulfonylamino]benzamide
CID 133261991

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide (CID 125063811) is N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide is CCOc1ccc(N(Cc2ccc(C(=O)N[C@H](C)c3ccc4c(c3)OCCO4)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is UCYSCQPFBMYYMY-LJQANCHMSA-N. The full InChI is InChI=1S/C27H30N2O6S/c1-4-33-24-12-10-23(11-13-24)29(36(3,31)32)18-20-5-7-21(8-6-20)27(30)28-19(2)22-9-14-25-26(17-22)35-16-15-34-25/h5-14,17,19H,4,15-16,18H2,1-3H3,(H,28,30)/t19-/m1/s1.
What are the key properties of N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide?
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 510.61 g/mol, XLogP of 4.31, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-[(4-ethoxy-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 125063811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).