N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide

C21H22N4O5S2 — CID 41030543

IUPACN-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESC[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H22N4O5S2/c1-13(19(26)14-8-10-15(11-9-14)24-32(3,27)28)31-21-23-22-20(25(21)2)18-12-29-16-6-4-5-7-17(16)30-18/h4-11,13,18,24H,12H2,1-3H3/t13-,18+/m1/s1
InChIKeyPVTPILAAPCDYIZ-ACJLOTCBSA-N
MW474.56 g/mol
LogP3.06
Rot. Bonds7

About N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide

N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide (PubChem CID 41030543) has the molecular formula C21H22N4O5S2 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
PubChem CID41030543
Molecular FormulaC21H22N4O5S2
Molecular Weight474.56 g/mol
Exact Mass474.10
IUPAC NameN-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide
SMILESC[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1
InChIInChI=1S/C21H22N4O5S2/c1-13(19(26)14-8-10-15(11-9-14)24-32(3,27)28)31-21-23-22-20(25(21)2)18-12-29-16-6-4-5-7-17(16)30-18/h4-11,13,18,24H,12H2,1-3H3/t13-,18+/m1/s1
InChIKeyPVTPILAAPCDYIZ-ACJLOTCBSA-N
XLogP3.06
TPSA112.41 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.56
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide with MolForge

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Related Compounds

N-[4-[2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]-2-methylpropanamide
CID 46810631
6-[(2S)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-4H-1,4-benzoxazin-3-one
CID 25492538
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(2,6-dimethylphenyl)propanamide
CID 43014512
(2R)-2-[[5-[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-2-ylpropanamide
CID 30002865
(2R)-N-(3-chlorophenyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 40794975
6-amino-5-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]-1,3-dimethylpyrimidine-2,4-dione
CID 29333904
1-(azepan-1-yl)-2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propan-1-one
CID 43014515
(2S)-N-(3,5-dichloro-2-pyridinyl)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2595582
(1Z)-3-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-(1,3,3-trimethylindol-2-ylidene)butan-2-one
CID 24577615
2-[[5-(2,3-dihydro-1,4-benzodioxin-3-yl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenyl-N-propan-2-ylacetamide
CID 42975093
N-[4-[(2S)-2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 40953335
N-[4-[2-[(4-cyclopropyl-1,2,4-triazol-3-yl)sulfanyl]propanoyl]phenyl]methanesulfonamide
CID 51318267

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide (CID 41030543) is N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide is C[C@@H](Sc1nnc([C@@H]2COc3ccccc3O2)n1C)C(=O)c1ccc(NS(C)(=O)=O)cc1.
What is the InChIKey of N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide?
The InChIKey is PVTPILAAPCDYIZ-ACJLOTCBSA-N. The full InChI is InChI=1S/C21H22N4O5S2/c1-13(19(26)14-8-10-15(11-9-14)24-32(3,27)28)31-21-23-22-20(25(21)2)18-12-29-16-6-4-5-7-17(16)30-18/h4-11,13,18,24H,12H2,1-3H3/t13-,18+/m1/s1.
What are the key properties of N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide?
N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide has a molecular weight of 474.56 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-2-[[5-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]propanoyl]phenyl]methanesulfonamide is sourced from PubChem (CID 41030543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).