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

C21H23NO5S — CID 94344396

IUPAC4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C21H23NO5S/c23-21(22-13-16-14-26-19-7-3-4-8-20(19)27-16)15-9-11-18(12-10-15)28(24,25)17-5-1-2-6-17/h3-4,7-12,16-17H,1-2,5-6,13-14H2,(H,22,23)/t16-/m0/s1
InChIKeyNEUACGNRENTNBH-INIZCTEOSA-N
MW401.48 g/mol
LogP2.97
Rot. Bonds5

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

4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (PubChem CID 94344396) has the molecular formula C21H23NO5S and a molecular weight of 401.48 g/mol. Its IUPAC name is 4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.

Molecular Properties

Compound Name4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
PubChem CID94344396
Molecular FormulaC21H23NO5S
Molecular Weight401.48 g/mol
Exact Mass401.13
IUPAC Name4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
SMILESO=C(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C21H23NO5S/c23-21(22-13-16-14-26-19-7-3-4-8-20(19)27-16)15-9-11-18(12-10-15)28(24,25)17-5-1-2-6-17/h3-4,7-12,16-17H,1-2,5-6,13-14H2,(H,22,23)/t16-/m0/s1
InChIKeyNEUACGNRENTNBH-INIZCTEOSA-N
XLogP2.97
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.48
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100576488
4-benzamido-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 2945038
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[ethylsulfonyl(methyl)amino]benzamide
CID 100576926
4-tert-butyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 972513
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(ethylsulfonylamino)benzamide
CID 100577677
4-cyano-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)benzamide
CID 42994565
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-4-[(4-methylphenyl)sulfonylamino]benzamide
CID 100577503
3,5-dichloro-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide
CID 716345
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-ethoxybenzamide
CID 3131753
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(piperidin-1-ylmethyl)benzamide
CID 40819163
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methylbenzamide
CID 7758589

Frequently Asked Questions

What is the IUPAC name of 4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The IUPAC name of 4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide (CID 94344396) is 4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide.
What is the SMILES notation for 4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The canonical SMILES for 4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is O=C(NC[C@H]1COc2ccccc2O1)c1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of 4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
The InChIKey is NEUACGNRENTNBH-INIZCTEOSA-N. The full InChI is InChI=1S/C21H23NO5S/c23-21(22-13-16-14-26-19-7-3-4-8-20(19)27-16)15-9-11-18(12-10-15)28(24,25)17-5-1-2-6-17/h3-4,7-12,16-17H,1-2,5-6,13-14H2,(H,22,23)/t16-/m0/s1.
What are the key properties of 4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide?
4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide has a molecular weight of 401.48 g/mol, XLogP of 2.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfonyl-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]benzamide is sourced from PubChem (CID 94344396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).