N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

C20H22ClN5O3S2 — CID 1441430

IUPACN-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1
InChIInChI=1S/C20H22ClN5O3S2/c1-13-4-8-16(9-5-13)31(28,29)22-11-18-24-25-20(26(18)3)30-12-19(27)23-15-7-6-14(2)17(21)10-15/h4-10,22H,11-12H2,1-3H3,(H,23,27)
InChIKeyMARSOQUHKRECSR-UHFFFAOYSA-N
MW480.02 g/mol
LogP3.29
Rot. Bonds8

About N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 1441430) has the molecular formula C20H22ClN5O3S2 and a molecular weight of 480.02 g/mol. Its IUPAC name is N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID1441430
Molecular FormulaC20H22ClN5O3S2
Molecular Weight480.02 g/mol
Exact Mass479.09
IUPAC NameN-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1
InChIInChI=1S/C20H22ClN5O3S2/c1-13-4-8-16(9-5-13)31(28,29)22-11-18-24-25-20(26(18)3)30-12-19(27)23-15-7-6-14(2)17(21)10-15/h4-10,22H,11-12H2,1-3H3,(H,23,27)
InChIKeyMARSOQUHKRECSR-UHFFFAOYSA-N
XLogP3.29
TPSA105.98 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.02
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-[[5-[(3-chloro-4-methylanilino)methyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-N-phenylacetamide
CID 1170350
N-(3-chloro-4-methylphenyl)-2-[[4-ethyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407494
N-(3,4-dimethylphenyl)-2-[[4-methyl-5-[(4-methylanilino)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3765068
N-(3-chloro-4-methylphenyl)-2-[[3-[2-[(4-methylphenyl)sulfonylamino]ethyl]-[1,2,4]triazolo[4,3-b]pyridazin-6-yl]sulfanyl]acetamide
CID 20900635
N-[[5-[2-(3-chloro-4-methylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-fluorobenzamide
CID 3878511
N-(3-chloro-4-methylphenyl)-3-[4-methyl-5-[2-(3-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]propanamide
CID 2234105
N-(3-chloro-4-methylphenyl)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 4314897
N-[[5-[2-(azepan-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]methyl]-4-methylbenzenesulfonamide
CID 1441460
N-(3,4-dichlorophenyl)-2-[5-[2-(3,4-dimethylanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]acetamide
CID 126363833
N-(3,4-dimethylphenyl)-2-[4-methyl-5-[2-(4-methylanilino)-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]acetamide
CID 3344559
2-[5-[2-(3-chloro-4-fluoroanilino)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]-N-(4-methylphenyl)acetamide
CID 126353331
N-(3,5-dichlorophenyl)-2-[[4-methyl-5-[(4-methylphenyl)sulfonylmethyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 23407139

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 1441430) is N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is Cc1ccc(S(=O)(=O)NCc2nnc(SCC(=O)Nc3ccc(C)c(Cl)c3)n2C)cc1.
What is the InChIKey of N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is MARSOQUHKRECSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O3S2/c1-13-4-8-16(9-5-13)31(28,29)22-11-18-24-25-20(26(18)3)30-12-19(27)23-15-7-6-14(2)17(21)10-15/h4-10,22H,11-12H2,1-3H3,(H,23,27).
What are the key properties of N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 480.02 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-methylphenyl)-2-[[4-methyl-5-[[(4-methylphenyl)sulfonylamino]methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 1441430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).