N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

C21H24N6O4S2 — CID 3192755

IUPACN-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)cc1C
InChIInChI=1S/C21H24N6O4S2/c1-13-11-17(9-10-18(13)22-14(2)28)23-19(29)12-32-21-25-24-20(27(21)3)15-5-7-16(8-6-15)26-33(4,30)31/h5-11,26H,12H2,1-4H3,(H,22,28)(H,23,29)
InChIKeyFERCGIYGJDUVIG-UHFFFAOYSA-N
MW488.60 g/mol
LogP2.85
Rot. Bonds8

About N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 3192755) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID3192755
Molecular FormulaC21H24N6O4S2
Molecular Weight488.60 g/mol
Exact Mass488.13
IUPAC NameN-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)cc1C
InChIInChI=1S/C21H24N6O4S2/c1-13-11-17(9-10-18(13)22-14(2)28)23-19(29)12-32-21-25-24-20(27(21)3)15-5-7-16(8-6-15)26-33(4,30)31/h5-11,26H,12H2,1-4H3,(H,22,28)(H,23,29)
InChIKeyFERCGIYGJDUVIG-UHFFFAOYSA-N
XLogP2.85
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3859134
N-(4-bromo-3-methylphenyl)-2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 126176660
N-(2,4-dimethylphenyl)-2-[[5-(4-hydroxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 1076945
N-(4-bromo-3-methylphenyl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 35985279
N-(4-chloro-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 6460202
N-(4-bromo-3-methylphenyl)-2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2694808
2-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439413
N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 3186732
N-(4-acetamidophenyl)-2-[[5-(4-methoxyphenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 7813065
N-(4-methylphenyl)-2-[(4-methyl-5-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 783683
3-methyl-N-[3-methyl-4-[[2-[(4-methyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]phenyl]benzamide
CID 1439411
N-(3-acetamidophenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3188157

Frequently Asked Questions

What is the IUPAC name of N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 3192755) is N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is CC(=O)Nc1ccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)cc1C.
What is the InChIKey of N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is FERCGIYGJDUVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c1-13-11-17(9-10-18(13)22-14(2)28)23-19(29)12-32-21-25-24-20(27(21)3)15-5-7-16(8-6-15)26-33(4,30)31/h5-11,26H,12H2,1-4H3,(H,22,28)(H,23,29).
What are the key properties of N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 488.60 g/mol, XLogP of 2.85, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 3192755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).