2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

C19H21ClN2O5S — CID 125076647

IUPAC2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)Cc1ccccc1Cl
InChIInChI=1S/C19H21ClN2O5S/c1-28(24,25)22(11-14-6-2-3-7-16(14)20)12-19(23)21-10-15-13-26-17-8-4-5-9-18(17)27-15/h2-9,15H,10-13H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyWRGVAVBFJNASQC-HNNXBMFYSA-N
MW424.91 g/mol
LogP2.06
Rot. Bonds7

About 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide

2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (PubChem CID 125076647) has the molecular formula C19H21ClN2O5S and a molecular weight of 424.91 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
PubChem CID125076647
Molecular FormulaC19H21ClN2O5S
Molecular Weight424.91 g/mol
Exact Mass424.09
IUPAC Name2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
SMILESCS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)Cc1ccccc1Cl
InChIInChI=1S/C19H21ClN2O5S/c1-28(24,25)22(11-14-6-2-3-7-16(14)20)12-19(23)21-10-15-13-26-17-8-4-5-9-18(17)27-15/h2-9,15H,10-13H2,1H3,(H,21,23)/t15-/m0/s1
InChIKeyWRGVAVBFJNASQC-HNNXBMFYSA-N
XLogP2.06
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.91
LogP ≤ 52.06
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]-2-[(2-fluorophenyl)methyl-methylsulfonylamino]acetamide
CID 100583862
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(2R)-oxolan-2-yl]methyl]acetamide
CID 124748989
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100575279
2-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125076300
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24682249
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2,4,6-trimethyl-N-methylsulfonylanilino)acetamide
CID 100579289
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125074073
2-(4-chloro-2,5-dimethoxy-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100581819
2-[4-chloro-N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125071455
2-[(2-bromophenyl)methyl-methylamino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 24534428
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The IUPAC name of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide (CID 125076647) is 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The canonical SMILES for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is CS(=O)(=O)N(CC(=O)NC[C@H]1COc2ccccc2O1)Cc1ccccc1Cl.
What is the InChIKey of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
The InChIKey is WRGVAVBFJNASQC-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H21ClN2O5S/c1-28(24,25)22(11-14-6-2-3-7-16(14)20)12-19(23)21-10-15-13-26-17-8-4-5-9-18(17)27-15/h2-9,15H,10-13H2,1H3,(H,21,23)/t15-/m0/s1.
What are the key properties of 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide?
2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide has a molecular weight of 424.91 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methyl-methylsulfonylamino]-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide is sourced from PubChem (CID 125076647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).