N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide

C15H21BrN6O2S — CID 118165459

IUPACN-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide
SMILESCC1CN(c2n[nH]c(N)n2)CCC1NS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN6O2S/c1-10-8-22(15-18-14(17)19-20-15)7-6-13(10)21-25(23,24)9-11-2-4-12(16)5-3-11/h2-5,10,13,21H,6-9H2,1H3,(H3,17,18,19,20)
InChIKeyOJQSOFBLSSNYSI-UHFFFAOYSA-N
MW429.34 g/mol
LogP1.48
Rot. Bonds5

About N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide

N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide (PubChem CID 118165459) has the molecular formula C15H21BrN6O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide
PubChem CID118165459
Molecular FormulaC15H21BrN6O2S
Molecular Weight429.34 g/mol
Exact Mass428.06
IUPAC NameN-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide
SMILESCC1CN(c2n[nH]c(N)n2)CCC1NS(=O)(=O)Cc1ccc(Br)cc1
InChIInChI=1S/C15H21BrN6O2S/c1-10-8-22(15-18-14(17)19-20-15)7-6-13(10)21-25(23,24)9-11-2-4-12(16)5-3-11/h2-5,10,13,21H,6-9H2,1H3,(H3,17,18,19,20)
InChIKeyOJQSOFBLSSNYSI-UHFFFAOYSA-N
XLogP1.48
TPSA117.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 51.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-1-(4-chlorophenyl)methanesulfonamide
CID 118165381
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-3-methylpiperidin-4-amine
CID 118165764
1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinoamino)methyl]-3-methylpiperidine
CID 146312951
3-[4-[[(4-bromophenyl)methylamino]methyl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine
CID 118165244
3-(3,4-dimethylpyrrolidin-1-yl)-1H-1,2,4-triazol-5-amine
CID 79187063
N-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]methyl]-4-bromobenzenesulfinamide
CID 118182999
acetic acid;3-[4-[(2S,5S)-5-[(4-bromophenyl)methyl]-2-methylmorpholin-4-yl]piperidin-1-yl]-1H-1,2,4-triazol-5-amine;(2S,5S)-5-[(4-bromophenyl)methyl]-2-methyl-4-piperidin-4-ylmorpholine;hydrochloride
CID 158862317
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N,3-dimethylpiperidin-4-amine;dihydrochloride
CID 122602630
2-[(2R,5S)-4-[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-5-[(4-bromophenyl)methyl]morpholin-2-yl]propan-2-yl 2,2,2-trifluoroacetate
CID 163211272
N-[4-[[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-bromophenyl)ethyl]amino]methyl]phenyl]sulfinylacetamide
CID 145105626
1-(5-amino-1H-1,2,4-triazol-3-yl)-4-[(4-bromophenyl)-(sulfinatoamino)methyl]piperidine
CID 146312935
1-(4-aminophenyl)-N-(2,3-dimethylcyclopentyl)methanesulfonamide
CID 64909059

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide?
The IUPAC name of N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide (CID 118165459) is N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide.
What is the SMILES notation for N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide?
The canonical SMILES for N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide is CC1CN(c2n[nH]c(N)n2)CCC1NS(=O)(=O)Cc1ccc(Br)cc1.
What is the InChIKey of N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide?
The InChIKey is OJQSOFBLSSNYSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN6O2S/c1-10-8-22(15-18-14(17)19-20-15)7-6-13(10)21-25(23,24)9-11-2-4-12(16)5-3-11/h2-5,10,13,21H,6-9H2,1H3,(H3,17,18,19,20).
What are the key properties of N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide?
N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide has a molecular weight of 429.34 g/mol, XLogP of 1.48, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-amino-1H-1,2,4-triazol-3-yl)-3-methylpiperidin-4-yl]-1-(4-bromophenyl)methanesulfonamide is sourced from PubChem (CID 118165459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).