N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide

C17H26N6O3S — CID 120752888

IUPACN-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCN(Cc3noc(CN)n3)CC2)cc1
InChIInChI=1S/C17H26N6O3S/c1-14-2-4-15(5-3-14)27(24,25)19-6-7-22-8-10-23(11-9-22)13-16-20-17(12-18)26-21-16/h2-5,19H,6-13,18H2,1H3
InChIKeyBDSHABIGYXYMQB-UHFFFAOYSA-N
MW394.50 g/mol
LogP-0.07
Rot. Bonds8

About N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide

N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide (PubChem CID 120752888) has the molecular formula C17H26N6O3S and a molecular weight of 394.50 g/mol. Its IUPAC name is N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
PubChem CID120752888
Molecular FormulaC17H26N6O3S
Molecular Weight394.50 g/mol
Exact Mass394.18
IUPAC NameN-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCCN2CCN(Cc3noc(CN)n3)CC2)cc1
InChIInChI=1S/C17H26N6O3S/c1-14-2-4-15(5-3-14)27(24,25)19-6-7-22-8-10-23(11-9-22)13-16-20-17(12-18)26-21-16/h2-5,19H,6-13,18H2,1H3
InChIKeyBDSHABIGYXYMQB-UHFFFAOYSA-N
XLogP-0.07
TPSA117.59 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.50
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[[1-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperidin-3-yl]methyl]-4-methylbenzenesulfonamide;hydrochloride
CID 120751652
2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]-N-benzyl-N-methylethanamine;dihydrochloride
CID 120752845
4-methyl-N-[3-(4-methylpiperazin-1-yl)propyl]benzenesulfonamide
CID 8824091
[3-[[4-(5-methyl-1,3-benzoxazol-2-yl)piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752858
N-[2-[3,9-bis-(4-methylphenyl)sulfonyl-3,6,9,15-tetrazabicyclo[9.3.1]pentadeca-1(15),11,13-trien-6-yl]ethyl]-4-methylbenzenesulfonamide
CID 71652391
4-methyl-N-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 16812324
[3-[[4-[(2-methyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120753102
4-amino-N-[2-(4-methylpiperazin-1-yl)ethyl]benzenesulfonamide
CID 60924583
[3-[(4-phenylpiperazin-1-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120752482
[3-[(7,8-dimethoxy-1,2,4,5-tetrahydro-3-benzazepin-3-yl)methyl]-1,2,4-oxadiazol-5-yl]methanamine
CID 120751433
N-[2-(4-benzoylpiperazin-1-yl)ethyl]-4-methylbenzenesulfonamide
CID 86768049
4-methyl-N-[2-[4-[2-(methylamino)acetyl]piperazin-1-yl]ethyl]benzenesulfonamide;hydrochloride
CID 120704399

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide (CID 120752888) is N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)NCCN2CCN(Cc3noc(CN)n3)CC2)cc1.
What is the InChIKey of N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide?
The InChIKey is BDSHABIGYXYMQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N6O3S/c1-14-2-4-15(5-3-14)27(24,25)19-6-7-22-8-10-23(11-9-22)13-16-20-17(12-18)26-21-16/h2-5,19H,6-13,18H2,1H3.
What are the key properties of N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide?
N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide has a molecular weight of 394.50 g/mol, XLogP of -0.07, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[5-(aminomethyl)-1,2,4-oxadiazol-3-yl]methyl]piperazin-1-yl]ethyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 120752888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).