N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C26H23N9O3S2 — CID 2218956

IUPACN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4cnccn4)n3-c3ccccc3)cc2)nc(C)n1
InChIInChI=1S/C26H23N9O3S2/c1-17-14-23(30-18(2)29-17)34-40(37,38)21-10-8-19(9-11-21)31-24(36)16-39-26-33-32-25(22-15-27-12-13-28-22)35(26)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,31,36)(H,29,30,34)
InChIKeyYWKIXQXBYHLTKH-UHFFFAOYSA-N
MW573.66 g/mol
LogP3.66
Rot. Bonds9

About N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 2218956) has the molecular formula C26H23N9O3S2 and a molecular weight of 573.66 g/mol. Its IUPAC name is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID2218956
Molecular FormulaC26H23N9O3S2
Molecular Weight573.66 g/mol
Exact Mass573.14
IUPAC NameN-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4cnccn4)n3-c3ccccc3)cc2)nc(C)n1
InChIInChI=1S/C26H23N9O3S2/c1-17-14-23(30-18(2)29-17)34-40(37,38)21-10-8-19(9-11-21)31-24(36)16-39-26-33-32-25(22-15-27-12-13-28-22)35(26)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,31,36)(H,29,30,34)
InChIKeyYWKIXQXBYHLTKH-UHFFFAOYSA-N
XLogP3.66
TPSA157.54 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500573.66
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[4-(1,3-thiazol-2-ylsulfamoyl)phenyl]acetamide
CID 2218954
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 987078
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[[4-(furan-2-ylmethyl)-5-pyridin-2-yl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 2218943
N-(2-phenylphenyl)-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2026816
1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
2-[[4-(4-methylphenyl)-5-pyrazin-2-yl-1,2,4-triazol-3-yl]sulfanyl]-N-naphthalen-1-ylacetamide
CID 2033552
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]pyridine-2-carboxamide
CID 19224265
N-[4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 1116398
2-[(5-methyl-4-phenyl-1,2,4-triazol-3-yl)sulfanyl]-N-phenylacetamide
CID 788503
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[[4-(furan-2-ylmethyl)-5-[(4-methylphenoxy)methyl]-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4918588
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]naphthalene-1-carboxamide
CID 4132833
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(7H-purin-6-ylsulfanyl)acetamide
CID 71671122

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 2218956) is N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)CSc3nnc(-c4cnccn4)n3-c3ccccc3)cc2)nc(C)n1.
What is the InChIKey of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is YWKIXQXBYHLTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23N9O3S2/c1-17-14-23(30-18(2)29-17)34-40(37,38)21-10-8-19(9-11-21)31-24(36)16-39-26-33-32-25(22-15-27-12-13-28-22)35(26)20-6-4-3-5-7-20/h3-15H,16H2,1-2H3,(H,31,36)(H,29,30,34).
What are the key properties of N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 573.66 g/mol, XLogP of 3.66, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-[(4-phenyl-5-pyrazin-2-yl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 2218956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).