(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

C20H23N5O3S2 — CID 2545529

IUPAC(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(-n2c(S[C@H](C)C(N)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C20H23N5O3S2/c1-13-7-5-9-16(11-13)25-19(22-23-20(25)29-14(2)18(21)26)15-8-6-10-17(12-15)30(27,28)24(3)4/h5-12,14H,1-4H3,(H2,21,26)/t14-/m1/s1
InChIKeyLLMZJFAVXNCYMB-CQSZACIVSA-N
MW445.57 g/mol
LogP2.46
Rot. Bonds7

About (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide

(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 2545529) has the molecular formula C20H23N5O3S2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound Name(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID2545529
Molecular FormulaC20H23N5O3S2
Molecular Weight445.57 g/mol
Exact Mass445.12
IUPAC Name(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1cccc(-n2c(S[C@H](C)C(N)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1
InChIInChI=1S/C20H23N5O3S2/c1-13-7-5-9-16(11-13)25-19(22-23-20(25)29-14(2)18(21)26)15-8-6-10-17(12-15)30(27,28)24(3)4/h5-12,14H,1-4H3,(H2,21,26)/t14-/m1/s1
InChIKeyLLMZJFAVXNCYMB-CQSZACIVSA-N
XLogP2.46
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.57
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2545533
N-carbamoyl-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(4-fluorophenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 3601438
2-[[4-(2,5-dimethoxyphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 42970569
N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2545499
(2S)-2-[[5-[3-(diethylsulfamoyl)phenyl]-4-[2,6-di(propan-2-yl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2413969
(2S)-2-[(4,5-diphenyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 2601397
2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(5-phenyl-1,3,4-oxadiazol-2-yl)acetamide
CID 2093430
(2R)-2-[[4-(4-ethoxyphenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2485855
N-carbamoyl-2-[[5-(3-methylphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 112782197
2-[[4-(3-chlorophenyl)-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N,N-diphenylpropanamide
CID 3168828
(2R)-N-methyl-2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 37060851
3-[5-[2-[4-(6-chloro-4-phenylquinazolin-2-yl)piperazin-1-yl]-2-oxoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 167782912

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 2545529) is (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1cccc(-n2c(S[C@H](C)C(N)=O)nnc2-c2cccc(S(=O)(=O)N(C)C)c2)c1.
What is the InChIKey of (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is LLMZJFAVXNCYMB-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N5O3S2/c1-13-7-5-9-16(11-13)25-19(22-23-20(25)29-14(2)18(21)26)15-8-6-10-17(12-15)30(27,28)24(3)4/h5-12,14H,1-4H3,(H2,21,26)/t14-/m1/s1.
What are the key properties of (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide?
(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 445.57 g/mol, XLogP of 2.46, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 2545529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).