N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide

C25H31N5O3S — CID 55857681

IUPACN-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncn(Cc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C25H31N5O3S/c1-25(2,3)21-9-11-22(12-10-21)34(32,33)30-15-13-20(14-16-30)23(31)27-24-26-18-29(28-24)17-19-7-5-4-6-8-19/h4-12,18,20H,13-17H2,1-3H3,(H,27,28,31)
InChIKeyHIGDWCMJEDMNNB-UHFFFAOYSA-N
MW481.62 g/mol
LogP3.66
Rot. Bonds6

About N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide

N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide (PubChem CID 55857681) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
PubChem CID55857681
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC NameN-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
SMILESCC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncn(Cc4ccccc4)n3)CC2)cc1
InChIInChI=1S/C25H31N5O3S/c1-25(2,3)21-9-11-22(12-10-21)34(32,33)30-15-13-20(14-16-30)23(31)27-24-26-18-29(28-24)17-19-7-5-4-6-8-19/h4-12,18,20H,13-17H2,1-3H3,(H,27,28,31)
InChIKeyHIGDWCMJEDMNNB-UHFFFAOYSA-N
XLogP3.66
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-[(1-benzyl-1,2,4-triazol-3-yl)carbamoyl]piperidin-1-yl]sulfonylbenzoate
CID 55857553
N-[1-[(4-chlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 17022867
N-(1-benzyl-1,2,4-triazol-3-yl)-4-morpholin-4-ylsulfonylbenzamide
CID 55856658
N-[1-[(2,6-dichlorophenyl)methyl]-1,2,4-triazol-3-yl]-1-methylsulfonylpiperidine-4-carboxamide
CID 17022797
1-(4-tert-butylphenyl)sulfonyl-N-(2-methylphenyl)piperidine-4-carboxamide
CID 27167039
1-(4-tert-butylphenyl)sulfonyl-N-(4-methyl-2-pyridinyl)piperidine-4-carboxamide
CID 35028092
1-(4-tert-butylphenyl)sulfonyl-N-(1-phenylethyl)piperidine-4-carboxamide
CID 42998415
N-(1-benzyl-1,2,4-triazol-3-yl)-2-bromo-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55856267
N-(1-benzyl-1,2,4-triazol-3-yl)-1-(thiophene-2-carbonyl)piperidine-4-carboxamide
CID 55857162
N-[2-(3-amino-3-oxopropoxy)phenyl]-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide
CID 55769609
1-(4-tert-butylphenyl)sulfonyl-N-(2,4-difluorophenyl)piperidine-4-carboxamide
CID 26681397
1-benzyl-3-[1-(4-tert-butylphenyl)sulfonylpiperidin-4-yl]imidazolidin-2-one
CID 53083205

Frequently Asked Questions

What is the IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide?
The IUPAC name of N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide (CID 55857681) is N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide.
What is the SMILES notation for N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide?
The canonical SMILES for N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide is CC(C)(C)c1ccc(S(=O)(=O)N2CCC(C(=O)Nc3ncn(Cc4ccccc4)n3)CC2)cc1.
What is the InChIKey of N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide?
The InChIKey is HIGDWCMJEDMNNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-25(2,3)21-9-11-22(12-10-21)34(32,33)30-15-13-20(14-16-30)23(31)27-24-26-18-29(28-24)17-19-7-5-4-6-8-19/h4-12,18,20H,13-17H2,1-3H3,(H,27,28,31).
What are the key properties of N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide?
N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide has a molecular weight of 481.62 g/mol, XLogP of 3.66, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-benzyl-1,2,4-triazol-3-yl)-1-(4-tert-butylphenyl)sulfonylpiperidine-4-carboxamide is sourced from PubChem (CID 55857681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).