N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C23H29N5O3S2 — CID 2545499

IUPACN-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(C)c1
InChIInChI=1S/C23H29N5O3S2/c1-6-17(3)24-21(29)15-32-23-26-25-22(28(23)19-11-7-9-16(2)13-19)18-10-8-12-20(14-18)33(30,31)27(4)5/h7-14,17H,6,15H2,1-5H3,(H,24,29)/t17-/m0/s1
InChIKeyLANGAJVVPYJBAT-KRWDZBQOSA-N
MW487.65 g/mol
LogP3.50
Rot. Bonds9

About N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 2545499) has the molecular formula C23H29N5O3S2 and a molecular weight of 487.65 g/mol. Its IUPAC name is N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID2545499
Molecular FormulaC23H29N5O3S2
Molecular Weight487.65 g/mol
Exact Mass487.17
IUPAC NameN-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC[C@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(C)c1
InChIInChI=1S/C23H29N5O3S2/c1-6-17(3)24-21(29)15-32-23-26-25-22(28(23)19-11-7-9-16(2)13-19)18-10-8-12-20(14-18)33(30,31)27(4)5/h7-14,17H,6,15H2,1-5H3,(H,24,29)/t17-/m0/s1
InChIKeyLANGAJVVPYJBAT-KRWDZBQOSA-N
XLogP3.50
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.65
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(2S)-butan-2-yl]-2-[[4-phenyl-5-(3-pyrrolidin-1-ylsulfonylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41136220
(2R)-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 2545529
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
3-[5-[(1R)-1-cyanoethyl]sulfanyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]-N,N-dimethylbenzenesulfonamide
CID 2545533
2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]-N-ethylacetamide
CID 2545564
N-[(2S)-butan-2-yl]-2-[[5-(3-methoxyphenyl)-4-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 40631042
2-[[5-methyl-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-2-ylacetamide
CID 18081756
N-cyclopropyl-2-[[4-(2,6-dimethylphenyl)-5-[3-(dimethylsulfamoyl)phenyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2596252
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N,N-dimethylacetamide
CID 4850090
N-butan-2-yl-2-[[4-(4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 112781801
2-[[5-[3-(diethylsulfamoyl)phenyl]-4-(2-methylpropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-pentan-3-ylacetamide
CID 16509512
N-[(2R)-butan-2-yl]-2-[[4-(3-chloro-4-methoxyphenyl)-5-phenyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 41100983

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 2545499) is N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC[C@H](C)NC(=O)CSc1nnc(-c2cccc(S(=O)(=O)N(C)C)c2)n1-c1cccc(C)c1.
What is the InChIKey of N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is LANGAJVVPYJBAT-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H29N5O3S2/c1-6-17(3)24-21(29)15-32-23-26-25-22(28(23)19-11-7-9-16(2)13-19)18-10-8-12-20(14-18)33(30,31)27(4)5/h7-14,17H,6,15H2,1-5H3,(H,24,29)/t17-/m0/s1.
What are the key properties of N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 487.65 g/mol, XLogP of 3.50, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-butan-2-yl]-2-[[5-[3-(dimethylsulfamoyl)phenyl]-4-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 2545499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).