N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide

C17H22N6O4S — CID 135150869

IUPACN-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)c3cn[nH]n3)C[C@H]2C)cc1
InChIInChI=1S/C17H22N6O4S/c1-11-10-23(12(2)9-22(11)17(25)16-8-18-21-20-16)28(26,27)15-6-4-14(5-7-15)19-13(3)24/h4-8,11-12H,9-10H2,1-3H3,(H,19,24)(H,18,20,21)/t11-,12+/m0/s1
InChIKeyABWBVXNXZNJTOC-NWDGAFQWSA-N
MW406.47 g/mol
LogP0.69
Rot. Bonds4

About N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 135150869) has the molecular formula C17H22N6O4S and a molecular weight of 406.47 g/mol. Its IUPAC name is N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID135150869
Molecular FormulaC17H22N6O4S
Molecular Weight406.47 g/mol
Exact Mass406.14
IUPAC NameN-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)c3cn[nH]n3)C[C@H]2C)cc1
InChIInChI=1S/C17H22N6O4S/c1-11-10-23(12(2)9-22(11)17(25)16-8-18-21-20-16)28(26,27)15-6-4-14(5-7-15)19-13(3)24/h4-8,11-12H,9-10H2,1-3H3,(H,19,24)(H,18,20,21)/t11-,12+/m0/s1
InChIKeyABWBVXNXZNJTOC-NWDGAFQWSA-N
XLogP0.69
TPSA128.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.47
LogP ≤ 50.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

[(2S,5R)-4-(4-methoxyphenyl)sulfonyl-2,5-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 146441655
[(2S,6R)-4-(4-bromophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-(2H-triazol-4-yl)methanone
CID 135150829
N-[4-(2-benzyl-5-methylmorpholin-4-yl)sulfonylphenyl]acetamide
CID 110644099
N-[4-(2,6-dimethylpiperidin-1-yl)sulfonylphenyl]acetamide
CID 2836734
N-[4-(2-phenylaziridin-1-yl)sulfonylphenyl]acetamide
CID 24882129
N-[4-(methylsulfamoyl)phenyl]-2H-triazole-4-carboxamide
CID 78969284
N-[4-(4-benzyl-3,5-dimethylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 110657741
N-[4-(3-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 22273336
(2R)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058609
(2S)-1-(4-acetamidophenyl)sulfonylpiperidine-2-carboxylic acid
CID 7058607
N-[4-(2,5,5-trimethylmorpholin-4-yl)sulfonylphenyl]acetamide
CID 112507547
tert-butyl (2R,5S)-4-[4-(bromomethyl)phenyl]sulfonyl-2,5-dimethylpiperazine-1-carboxylate
CID 165180512

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide (CID 135150869) is N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2C[C@H](C)N(C(=O)c3cn[nH]n3)C[C@H]2C)cc1.
What is the InChIKey of N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is ABWBVXNXZNJTOC-NWDGAFQWSA-N. The full InChI is InChI=1S/C17H22N6O4S/c1-11-10-23(12(2)9-22(11)17(25)16-8-18-21-20-16)28(26,27)15-6-4-14(5-7-15)19-13(3)24/h4-8,11-12H,9-10H2,1-3H3,(H,19,24)(H,18,20,21)/t11-,12+/m0/s1.
What are the key properties of N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 406.47 g/mol, XLogP of 0.69, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R,5S)-2,5-dimethyl-4-(2H-triazole-4-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 135150869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).