4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide

C20H18ClN5O3S — CID 46268281

IUPAC4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H18ClN5O3S/c1-13-4-3-5-16(10-13)25(30(28,29)17-8-6-15(21)7-9-17)12-18-23-20-22-14(2)11-19(27)26(20)24-18/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyIUYCLKMGNXJPRC-UHFFFAOYSA-N
MW443.92 g/mol
LogP3.08
Rot. Bonds5

About 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide

4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide (PubChem CID 46268281) has the molecular formula C20H18ClN5O3S and a molecular weight of 443.92 g/mol. Its IUPAC name is 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide
PubChem CID46268281
Molecular FormulaC20H18ClN5O3S
Molecular Weight443.92 g/mol
Exact Mass443.08
IUPAC Name4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide
SMILESCc1cccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)S(=O)(=O)c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H18ClN5O3S/c1-13-4-3-5-16(10-13)25(30(28,29)17-8-6-15(21)7-9-17)12-18-23-20-22-14(2)11-19(27)26(20)24-18/h3-11H,12H2,1-2H3,(H,22,23,24)
InChIKeyIUYCLKMGNXJPRC-UHFFFAOYSA-N
XLogP3.08
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide with MolForge

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Related Compounds

N-(4-chlorophenyl)-3-methyl-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]butanamide
CID 46268275
N-[(4-chlorophenyl)methyl]-N-methyl-2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetamide
CID 46763476
N-(4-chlorophenyl)sulfonyl-N-(3-methylphenyl)acetamide
CID 872481
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,6-difluorophenyl)acetamide
CID 3284151
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,4-dimethylpentan-3-yl)acetamide
CID 2238379
N-[(2,4-dichlorophenyl)methyl]-N-(3-methylphenyl)benzenesulfonamide
CID 3688793
4-chloro-N-(3-methylphenyl)-N-[2-(4-methylpiperazin-4-ium-1-yl)-2-oxoethyl]benzenesulfonamide
CID 2229651
N-[(4-chlorophenyl)methyl]-N-(3-methylphenyl)methanesulfonamide
CID 967645
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]acetamide
CID 30396613
(2S)-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100666941
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-[(1R)-1-(4-methoxyphenyl)ethyl]acetamide
CID 92647335
2-[N-(benzenesulfonyl)-3-methylanilino]-N-[(4-chlorophenyl)methyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide?
The IUPAC name of 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide (CID 46268281) is 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide is Cc1cccc(N(Cc2nc3nc(C)cc(=O)n3[nH]2)S(=O)(=O)c2ccc(Cl)cc2)c1.
What is the InChIKey of 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide?
The InChIKey is IUYCLKMGNXJPRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O3S/c1-13-4-3-5-16(10-13)25(30(28,29)17-8-6-15(21)7-9-17)12-18-23-20-22-14(2)11-19(27)26(20)24-18/h3-11H,12H2,1-2H3,(H,22,23,24).
What are the key properties of 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide?
4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide has a molecular weight of 443.92 g/mol, XLogP of 3.08, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[(5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(3-methylphenyl)benzenesulfonamide is sourced from PubChem (CID 46268281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).