4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide

C20H23ClN2O5S — CID 100581382

IUPAC4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2O5S/c1-29(25,26)23(16-7-4-6-15(21)12-16)11-5-10-20(24)22-13-17-14-27-18-8-2-3-9-19(18)28-17/h2-4,6-9,12,17H,5,10-11,13-14H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyOWCGLHFEAYERFV-QGZVFWFLSA-N
MW438.93 g/mol
LogP2.84
Rot. Bonds8

About 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide

4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide (PubChem CID 100581382) has the molecular formula C20H23ClN2O5S and a molecular weight of 438.93 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
PubChem CID100581382
Molecular FormulaC20H23ClN2O5S
Molecular Weight438.93 g/mol
Exact Mass438.10
IUPAC Name4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
SMILESCS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1cccc(Cl)c1
InChIInChI=1S/C20H23ClN2O5S/c1-29(25,26)23(16-7-4-6-15(21)12-16)11-5-10-20(24)22-13-17-14-27-18-8-2-3-9-19(18)28-17/h2-4,6-9,12,17H,5,10-11,13-14H2,1H3,(H,22,24)/t17-/m1/s1
InChIKeyOWCGLHFEAYERFV-QGZVFWFLSA-N
XLogP2.84
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.93
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide with MolForge

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250522
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanamide
CID 100582546
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide
CID 100577711
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)butanamide
CID 133250557
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 100582568
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 133250564
2-(4-chloro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125075099
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 100574633
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250326
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-(2-ethoxy-N-methylsulfonylanilino)butanamide
CID 133250791
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 133250500
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]acetamide
CID 125073074

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide?
The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide (CID 100581382) is 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide.
What is the SMILES notation for 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide?
The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide is CS(=O)(=O)N(CCCC(=O)NC[C@@H]1COc2ccccc2O1)c1cccc(Cl)c1.
What is the InChIKey of 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide?
The InChIKey is OWCGLHFEAYERFV-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23ClN2O5S/c1-29(25,26)23(16-7-4-6-15(21)12-16)11-5-10-20(24)22-13-17-14-27-18-8-2-3-9-19(18)28-17/h2-4,6-9,12,17H,5,10-11,13-14H2,1H3,(H,22,24)/t17-/m1/s1.
What are the key properties of 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide?
4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide has a molecular weight of 438.93 g/mol, XLogP of 2.84, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-methylsulfonylanilino)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]butanamide is sourced from PubChem (CID 100581382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).