N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

C23H22N2O5S — CID 100576488

IUPACN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-6-12-20(13-7-16)31(27,28)25-18-10-8-17(9-11-18)23(26)24-14-19-15-29-21-4-2-3-5-22(21)30-19/h2-13,19,25H,14-15H2,1H3,(H,24,26)/t19-/m1/s1
InChIKeyCKYLBBSCLCMGNJ-LJQANCHMSA-N
MW438.51 g/mol
LogP3.37
Rot. Bonds6

About N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (PubChem CID 100576488) has the molecular formula C23H22N2O5S and a molecular weight of 438.51 g/mol. Its IUPAC name is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
PubChem CID100576488
Molecular FormulaC23H22N2O5S
Molecular Weight438.51 g/mol
Exact Mass438.12
IUPAC NameN-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)cc1
InChIInChI=1S/C23H22N2O5S/c1-16-6-12-20(13-7-16)31(27,28)25-18-10-8-17(9-11-18)23(26)24-14-19-15-29-21-4-2-3-5-22(21)30-19/h2-13,19,25H,14-15H2,1H3,(H,24,26)/t19-/m1/s1
InChIKeyCKYLBBSCLCMGNJ-LJQANCHMSA-N
XLogP3.37
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100577503
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
CID 100577677
4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 94344396
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,5-dimethylbenzamide
CID 7758543
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3,4-dimethylbenzamide
CID 40551299
(2S)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-methyl-2-[(4-methylphenyl)sulfonylamino]butanamide
CID 17432926
4-chloro-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-[(4-fluorophenyl)sulfonylamino]benzamide
CID 26006052
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(5-methylpyrazol-1-yl)benzamide
CID 29222983
3-(benzenesulfonamido)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-methylbenzamide
CID 100577379
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589

Frequently Asked Questions

What is the IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide (CID 100576488) is N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is Cc1ccc(S(=O)(=O)Nc2ccc(C(=O)NC[C@@H]3COc4ccccc4O3)cc2)cc1.
What is the InChIKey of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
The InChIKey is CKYLBBSCLCMGNJ-LJQANCHMSA-N. The full InChI is InChI=1S/C23H22N2O5S/c1-16-6-12-20(13-7-16)31(27,28)25-18-10-8-17(9-11-18)23(26)24-14-19-15-29-21-4-2-3-5-22(21)30-19/h2-13,19,25H,14-15H2,1H3,(H,24,26)/t19-/m1/s1.
What are the key properties of N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide?
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide has a molecular weight of 438.51 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 100576488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).