(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

C22H28N2O5S2 — CID 41101694

IUPAC(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCO3)ccc1C
InChIInChI=1S/C22H28N2O5S2/c1-5-24(6-2)31(26,27)21-13-17(8-7-15(21)3)23-22(25)16(4)30-18-9-10-19-20(14-18)29-12-11-28-19/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyXLONLDVFBQXIKJ-INIZCTEOSA-N
MW464.61 g/mol
LogP3.92
Rot. Bonds8

About (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide

(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide (PubChem CID 41101694) has the molecular formula C22H28N2O5S2 and a molecular weight of 464.61 g/mol. Its IUPAC name is (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide.

Molecular Properties

Compound Name(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
PubChem CID41101694
Molecular FormulaC22H28N2O5S2
Molecular Weight464.61 g/mol
Exact Mass464.14
IUPAC Name(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
SMILESCCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCO3)ccc1C
InChIInChI=1S/C22H28N2O5S2/c1-5-24(6-2)31(26,27)21-13-17(8-7-15(21)3)23-22(25)16(4)30-18-9-10-19-20(14-18)29-12-11-28-19/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,23,25)/t16-/m0/s1
InChIKeyXLONLDVFBQXIKJ-INIZCTEOSA-N
XLogP3.92
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.61
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2S)-N-(4-acetamidophenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 7457638
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)propanamide
CID 8706447
(2R)-N-(1,3-benzodioxol-5-yl)-2-(3,4-dimethylphenyl)sulfanylpropanamide
CID 2591470
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 25407940
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-quinazolin-4-ylsulfanylpropanamide
CID 42968880
ethyl 2-[1-[3-(diethylsulfamoyl)-4-methylanilino]-1-oxopropan-2-yl]sulfanylacetate
CID 42971989
(2R)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-pyrrolidin-1-ium-1-ylpropanamide
CID 8901543
2-(4-bromophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-6-yl)propanamide
CID 17423023
(2S)-N-(4-acetamidophenyl)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)propanamide
CID 7652538
N-(5-chloro-2-methylphenyl)-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide
CID 46788775
N-[4-[1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]pentanamide
CID 22776341
N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-[[4-methyl-5-(trifluoromethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42972205

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The IUPAC name of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide (CID 41101694) is (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide.
What is the SMILES notation for (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The canonical SMILES for (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide is CCN(CC)S(=O)(=O)c1cc(NC(=O)[C@H](C)Sc2ccc3c(c2)OCCO3)ccc1C.
What is the InChIKey of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
The InChIKey is XLONLDVFBQXIKJ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H28N2O5S2/c1-5-24(6-2)31(26,27)21-13-17(8-7-15(21)3)23-22(25)16(4)30-18-9-10-19-20(14-18)29-12-11-28-19/h7-10,13-14,16H,5-6,11-12H2,1-4H3,(H,23,25)/t16-/m0/s1.
What are the key properties of (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide?
(2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide has a molecular weight of 464.61 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-(diethylsulfamoyl)-4-methylphenyl]-2-(2,3-dihydro-1,4-benzodioxin-6-ylsulfanyl)propanamide is sourced from PubChem (CID 41101694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).