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

C22H27N5O3S3 — CID 21013306

IUPACN-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(SCc2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n2C)cc1
InChIInChI=1S/C22H27N5O3S3/c1-15-6-10-18(11-7-15)31-14-20-24-25-22(27(20)5)32-16(2)21(28)23-17-8-12-19(13-9-17)33(29,30)26(3)4/h6-13,16H,14H2,1-5H3,(H,23,28)
InChIKeyRLGXTAIVYMTVKT-UHFFFAOYSA-N
MW505.69 g/mol
LogP3.79
Rot. Bonds9

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

N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (PubChem CID 21013306) has the molecular formula C22H27N5O3S3 and a molecular weight of 505.69 g/mol. Its IUPAC name is N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.

Molecular Properties

Compound NameN-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
PubChem CID21013306
Molecular FormulaC22H27N5O3S3
Molecular Weight505.69 g/mol
Exact Mass505.13
IUPAC NameN-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
SMILESCc1ccc(SCc2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n2C)cc1
InChIInChI=1S/C22H27N5O3S3/c1-15-6-10-18(11-7-15)31-14-20-24-25-22(27(20)5)32-16(2)21(28)23-17-8-12-19(13-9-17)33(29,30)26(3)4/h6-13,16H,14H2,1-5H3,(H,23,28)
InChIKeyRLGXTAIVYMTVKT-UHFFFAOYSA-N
XLogP3.79
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.69
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4-hydroxyphenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 23407273
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013291
(2S)-2-(4-methylphenyl)sulfanyl-N-[4-[methyl(propan-2-yl)sulfamoyl]phenyl]propanamide
CID 9429388
N-(3-cyano-4,5-dimethylfuran-2-yl)-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 21013281
4-[2-[[5-[(4-methylphenyl)sulfanylmethyl]-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]propanoylamino]benzoic acid
CID 23406005
(2S)-N-(4-methylphenyl)-2-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanyl]propanamide
CID 7360180
2-[[5-(benzenesulfonylmethyl)-4-phenyl-1,2,4-triazol-3-yl]sulfanyl]-N-[4-(dimethylsulfamoyl)phenyl]propanamide
CID 23407036
2-[[5-[(2-methoxyphenoxy)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 23913575
(2R)-2-[(5-benzyl-4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)propanamide
CID 41155612
2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methylphenyl)propanamide
CID 3138453
N-[4-(dimethylsulfamoyl)phenyl]-3-(4-methylphenyl)sulfanylpropanamide
CID 9494987
2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]-N-(2,4,6-trimethylphenyl)butanamide
CID 21013316

Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The IUPAC name of N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide (CID 21013306) is N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide.
What is the SMILES notation for N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The canonical SMILES for N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is Cc1ccc(SCc2nnc(SC(C)C(=O)Nc3ccc(S(=O)(=O)N(C)C)cc3)n2C)cc1.
What is the InChIKey of N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
The InChIKey is RLGXTAIVYMTVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O3S3/c1-15-6-10-18(11-7-15)31-14-20-24-25-22(27(20)5)32-16(2)21(28)23-17-8-12-19(13-9-17)33(29,30)26(3)4/h6-13,16H,14H2,1-5H3,(H,23,28).
What are the key properties of N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide?
N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide has a molecular weight of 505.69 g/mol, XLogP of 3.79, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylsulfamoyl)phenyl]-2-[[4-methyl-5-[(4-methylphenyl)sulfanylmethyl]-1,2,4-triazol-3-yl]sulfanyl]propanamide is sourced from PubChem (CID 21013306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).