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

C21H24N2O6S — CID 41053021

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H24N2O6S/c1-15-6-7-16(12-20(15)30(25,26)23-8-10-27-11-9-23)21(24)22-13-17-14-28-18-4-2-3-5-19(18)29-17/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeySKCDRLPIWWXVNJ-KRWDZBQOSA-N
MW432.50 g/mol
LogP1.59
Rot. Bonds5

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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide (PubChem CID 41053021) has the molecular formula C21H24N2O6S and a molecular weight of 432.50 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
PubChem CID41053021
Molecular FormulaC21H24N2O6S
Molecular Weight432.50 g/mol
Exact Mass432.14
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide
SMILESCc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1
InChIInChI=1S/C21H24N2O6S/c1-15-6-7-16(12-20(15)30(25,26)23-8-10-27-11-9-23)21(24)22-13-17-14-28-18-4-2-3-5-19(18)29-17/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,24)/t17-/m0/s1
InChIKeySKCDRLPIWWXVNJ-KRWDZBQOSA-N
XLogP1.59
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 3439338
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)-3-methyl-5-morpholin-4-ylsulfonyl-1-benzofuran-2-carboxamide
CID 3241742
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-fluoro-4-methylbenzamide
CID 17459252
N-(2,2-diphenylethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26795823
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-methyl-3-[methyl(methylsulfonyl)amino]benzamide
CID 133250814
4-methyl-N-[2-(methylamino)ethyl]-3-morpholin-4-ylsulfonylbenzamide;hydrochloride
CID 119503940
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-(1-adamantylmethyl)-4-methyl-3-morpholin-4-ylsulfonylbenzamide
CID 26202942
N-[2-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl]-3,4-dimethylbenzamide
CID 51166808
4-methyl-N-[(1R)-3-methyl-1-phenylbutyl]-3-morpholin-4-ylsulfonylbenzamide
CID 30399892

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide (CID 41053021) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide is Cc1ccc(C(=O)NC[C@H]2COc3ccccc3O2)cc1S(=O)(=O)N1CCOCC1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
The InChIKey is SKCDRLPIWWXVNJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C21H24N2O6S/c1-15-6-7-16(12-20(15)30(25,26)23-8-10-27-11-9-23)21(24)22-13-17-14-28-18-4-2-3-5-19(18)29-17/h2-7,12,17H,8-11,13-14H2,1H3,(H,22,24)/t17-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide has a molecular weight of 432.50 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-methyl-3-morpholin-4-ylsulfonylbenzamide is sourced from PubChem (CID 41053021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).