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

C21H23N3O5S — CID 30889876

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C21H23N3O5S/c1-23(11-15-13-28-18-9-5-6-10-19(18)29-15)21(25)12-24-17-8-4-3-7-16(17)22-20(24)14-30(2,26)27/h3-10,15H,11-14H2,1-2H3/t15-/m0/s1
InChIKeyFKDZHVNEPAQCBP-HNNXBMFYSA-N
MW429.50 g/mol
LogP1.88
Rot. Bonds6

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

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide (PubChem CID 30889876) has the molecular formula C21H23N3O5S and a molecular weight of 429.50 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
PubChem CID30889876
Molecular FormulaC21H23N3O5S
Molecular Weight429.50 g/mol
Exact Mass429.14
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21
InChIInChI=1S/C21H23N3O5S/c1-23(11-15-13-28-18-9-5-6-10-19(18)29-15)21(25)12-24-17-8-4-3-7-16(17)22-20(24)14-30(2,26)27/h3-10,15H,11-14H2,1-2H3/t15-/m0/s1
InChIKeyFKDZHVNEPAQCBP-HNNXBMFYSA-N
XLogP1.88
TPSA90.73 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.50
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide (CID 30889876) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide is CN(C[C@H]1COc2ccccc2O1)C(=O)Cn1c(CS(C)(=O)=O)nc2ccccc21.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide?
The InChIKey is FKDZHVNEPAQCBP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H23N3O5S/c1-23(11-15-13-28-18-9-5-6-10-19(18)29-15)21(25)12-24-17-8-4-3-7-16(17)22-20(24)14-30(2,26)27/h3-10,15H,11-14H2,1-2H3/t15-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide has a molecular weight of 429.50 g/mol, XLogP of 1.88, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[2-(methylsulfonylmethyl)benzimidazol-1-yl]acetamide is sourced from PubChem (CID 30889876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).