4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide

C25H31N5O3S — CID 159693729

IUPAC4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(CN2CCC(CCC(=O)c3cnn(Cc4ccc(S(N)(=O)=O)cc4)n3)CC2)cc1
InChIInChI=1S/C25H31N5O3S/c1-19-2-4-21(5-3-19)17-29-14-12-20(13-15-29)8-11-25(31)24-16-27-30(28-24)18-22-6-9-23(10-7-22)34(26,32)33/h2-7,9-10,16,20H,8,11-15,17-18H2,1H3,(H2,26,32,33)
InChIKeyMWSSWFBWHGBBBN-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.16
Rot. Bonds9

About 4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide

4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide (PubChem CID 159693729) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide
PubChem CID159693729
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide
SMILESCc1ccc(CN2CCC(CCC(=O)c3cnn(Cc4ccc(S(N)(=O)=O)cc4)n3)CC2)cc1
InChIInChI=1S/C25H31N5O3S/c1-19-2-4-21(5-3-19)17-29-14-12-20(13-15-29)8-11-25(31)24-16-27-30(28-24)18-22-6-9-23(10-7-22)34(26,32)33/h2-7,9-10,16,20H,8,11-15,17-18H2,1H3,(H2,26,32,33)
InChIKeyMWSSWFBWHGBBBN-UHFFFAOYSA-N
XLogP3.16
TPSA111.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-[1-[(4-methylphenyl)methyl]pyrrolidin-3-yl]butan-2-one
CID 83980859
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]ethanamine
CID 17221513
5-[1-[(4-methylsulfonylphenyl)methyl]piperidin-4-yl]pentanamide
CID 174927371
3-[1-[(4-ethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216848
2-[[1-[(4-methylphenyl)methyl]piperidin-4-yl]methylamino]-1,3-thiazole-5-sulfonamide
CID 133293266
3-[1-[(5-methyl-2-pyridinyl)methyl]piperidin-4-yl]propanoic acid
CID 81320286
3-[4-(4-methylphenyl)sulfonylcyclohexyl]propanoic acid
CID 67564661
3-[1-[(3,5-dimethylphenyl)methyl]piperidin-4-yl]propanoic acid
CID 62216017
3-[1-[(4-iodophenyl)methyl]piperidin-4-yl]propanoic acid
CID 65477435
2-[1-[(4-methylphenyl)methyl]piperidin-4-yl]acetohydrazide;hydrochloride
CID 17221700
4-ethyl-1-[(4-methylphenyl)methyl]piperidine
CID 144879966
1-[(4-methylphenyl)methyl]piperidin-4-amine;hydrochloride
CID 17221614

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide?
The IUPAC name of 4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide (CID 159693729) is 4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for 4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for 4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide is Cc1ccc(CN2CCC(CCC(=O)c3cnn(Cc4ccc(S(N)(=O)=O)cc4)n3)CC2)cc1.
What is the InChIKey of 4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide?
The InChIKey is MWSSWFBWHGBBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-19-2-4-21(5-3-19)17-29-14-12-20(13-15-29)8-11-25(31)24-16-27-30(28-24)18-22-6-9-23(10-7-22)34(26,32)33/h2-7,9-10,16,20H,8,11-15,17-18H2,1H3,(H2,26,32,33).
What are the key properties of 4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide?
4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide has a molecular weight of 481.62 g/mol, XLogP of 3.16, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[3-[1-[(4-methylphenyl)methyl]piperidin-4-yl]propanoyl]triazol-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 159693729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).