N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide

C26H28N2O5S — CID 125071446

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H28N2O5S/c1-18-8-9-19(2)23(14-18)28(34(3,30)31)16-20-10-12-21(13-11-20)26(29)27-15-22-17-32-24-6-4-5-7-25(24)33-22/h4-14,22H,15-17H2,1-3H3,(H,27,29)/t22-/m0/s1
InChIKeyARUKBJWNXSSLBA-QFIPXVFZSA-N
MW480.59 g/mol
LogP3.84
Rot. Bonds7

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide (PubChem CID 125071446) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide
PubChem CID125071446
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide
SMILESCc1ccc(C)c(N(Cc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)c1
InChIInChI=1S/C26H28N2O5S/c1-18-8-9-19(2)23(14-18)28(34(3,30)31)16-20-10-12-21(13-11-20)26(29)27-15-22-17-32-24-6-4-5-7-25(24)33-22/h4-14,22H,15-17H2,1-3H3,(H,27,29)/t22-/m0/s1
InChIKeyARUKBJWNXSSLBA-QFIPXVFZSA-N
XLogP3.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(4-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 100575642
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250564
4-[[N-(benzenesulfonyl)-5-chloro-2-methylanilino]methyl]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 125071730
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-[methyl(methylsulfonyl)amino]benzamide
CID 133250814
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-[methylsulfonyl(prop-2-enyl)amino]benzamide
CID 133250474
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2,4-dimethyl-N-methylsulfonylanilino)acetamide
CID 133250353
2-[N-(benzenesulfonyl)-2,5-dimethylanilino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574058
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide (CID 125071446) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide is Cc1ccc(C)c(N(Cc2ccc(C(=O)NC[C@H]3COc4ccccc4O3)cc2)S(C)(=O)=O)c1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
The InChIKey is ARUKBJWNXSSLBA-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-18-8-9-19(2)23(14-18)28(34(3,30)31)16-20-10-12-21(13-11-20)26(29)27-15-22-17-32-24-6-4-5-7-25(24)33-22/h4-14,22H,15-17H2,1-3H3,(H,27,29)/t22-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide has a molecular weight of 480.59 g/mol, XLogP of 3.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2,5-dimethyl-N-methylsulfonylanilino)methyl]benzamide is sourced from PubChem (CID 125071446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).