N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide

C17H25N5O3S — CID 91628765

IUPACN,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide
SMILESCc1ccccc1-n1c(CC2CCN(S(=O)(=O)N(C)C)CC2)n[nH]c1=O
InChIInChI=1S/C17H25N5O3S/c1-13-6-4-5-7-15(13)22-16(18-19-17(22)23)12-14-8-10-21(11-9-14)26(24,25)20(2)3/h4-7,14H,8-12H2,1-3H3,(H,19,23)
InChIKeyDQQDLCBMDVHJNB-UHFFFAOYSA-N
MW379.49 g/mol
LogP0.93
Rot. Bonds5

About N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide

N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide (PubChem CID 91628765) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide
PubChem CID91628765
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC NameN,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide
SMILESCc1ccccc1-n1c(CC2CCN(S(=O)(=O)N(C)C)CC2)n[nH]c1=O
InChIInChI=1S/C17H25N5O3S/c1-13-6-4-5-7-15(13)22-16(18-19-17(22)23)12-14-8-10-21(11-9-14)26(24,25)20(2)3/h4-7,14H,8-12H2,1-3H3,(H,19,23)
InChIKeyDQQDLCBMDVHJNB-UHFFFAOYSA-N
XLogP0.93
TPSA91.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[[1-(3,4-difluorophenyl)sulfonylpiperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628767
4-(2-methylphenyl)-3-[[1-(4-methylthiophene-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628738
3-[[1-(5-chlorothiophene-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628737
3-[[1-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 91628762
3-[[1-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]piperidin-4-yl]methyl]-4-(2-methylphenyl)-1H-1,2,4-triazol-5-one
CID 178186850
N,N-dimethyl-4-(2-methylanilino)piperidine-1-sulfonamide
CID 51106183
4-(2-fluorophenyl)-3-[[1-(pyrazine-2-carbonyl)piperidin-4-yl]methyl]-1H-1,2,4-triazol-5-one
CID 91628680
N,N-dimethyl-4-[(2-methylphenyl)methylsulfonyl]piperazine-1-sulfonamide
CID 110819070
3-[[1-[[5-(hydroxymethyl)furan-2-yl]methyl]piperidin-4-yl]methyl]-4-phenyl-1H-1,2,4-triazol-5-one
CID 56708911
N,N-dimethyl-4-[[5-(2-methylpyrazol-3-yl)pyrazin-2-yl]methyl]piperidine-1-sulfonamide
CID 155983374
N,N-dimethyl-4-[[[5-(2-methylbenzoyl)-1,3-thiazol-2-yl]amino]methyl]piperidine-1-sulfonamide
CID 11223972
4-(2,3-dimethylphenyl)-N,N-dimethylpiperazine-1-sulfonamide
CID 742913

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide?
The IUPAC name of N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide (CID 91628765) is N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide?
The canonical SMILES for N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide is Cc1ccccc1-n1c(CC2CCN(S(=O)(=O)N(C)C)CC2)n[nH]c1=O.
What is the InChIKey of N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide?
The InChIKey is DQQDLCBMDVHJNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-13-6-4-5-7-15(13)22-16(18-19-17(22)23)12-14-8-10-21(11-9-14)26(24,25)20(2)3/h4-7,14H,8-12H2,1-3H3,(H,19,23).
What are the key properties of N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide?
N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide has a molecular weight of 379.49 g/mol, XLogP of 0.93, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[[4-(2-methylphenyl)-5-oxo-1H-1,2,4-triazol-3-yl]methyl]piperidine-1-sulfonamide is sourced from PubChem (CID 91628765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).