N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride

C25H45ClN4O2S — CID 139906527

IUPACN'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(CNCCCCNCC3CCCCN3)CC2)c(C)c1.Cl
InChIInChI=1S/C25H44N4O2S.ClH/c1-20-16-21(2)25(22(3)17-20)32(30,31)29-14-9-23(10-15-29)18-26-11-6-7-12-27-19-24-8-4-5-13-28-24;/h16-17,23-24,26-28H,4-15,18-19H2,1-3H3;1H
InChIKeyXCZSZNWLHYIEBK-UHFFFAOYSA-N
MW501.18 g/mol
LogP3.54
Rot. Bonds11

About N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride

N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride (PubChem CID 139906527) has the molecular formula C25H45ClN4O2S and a molecular weight of 501.18 g/mol. Its IUPAC name is N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride.

Molecular Properties

Compound NameN'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride
PubChem CID139906527
Molecular FormulaC25H45ClN4O2S
Molecular Weight501.18 g/mol
Exact Mass500.30
IUPAC NameN'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride
SMILESCc1cc(C)c(S(=O)(=O)N2CCC(CNCCCCNCC3CCCCN3)CC2)c(C)c1.Cl
InChIInChI=1S/C25H44N4O2S.ClH/c1-20-16-21(2)25(22(3)17-20)32(30,31)29-14-9-23(10-15-29)18-26-11-6-7-12-27-19-24-8-4-5-13-28-24;/h16-17,23-24,26-28H,4-15,18-19H2,1-3H3;1H
InChIKeyXCZSZNWLHYIEBK-UHFFFAOYSA-N
XLogP3.54
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.18
LogP ≤ 53.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]ethanamine
CID 119990592
2,4,6-trimethyl-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]benzenesulfonamide
CID 11754834
1-(1-methylpiperidin-4-yl)-N-(piperidin-2-ylmethyl)methanamine
CID 106633809
4-methoxy-N-(piperidin-2-ylmethyl)butan-1-amine
CID 106633816
N-methyl-1-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-3-yl]methanamine;hydrochloride
CID 119961271
3-(piperidin-2-ylmethylamino)propan-1-ol
CID 106633028
3-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]oxypropan-1-amine;hydrochloride
CID 119992733
N-[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]acetamide
CID 49458647
2-(2,5-dimethylphenyl)-N-(piperidin-2-ylmethyl)ethanamine
CID 115209373
N-(azepan-2-ylmethyl)octan-1-amine
CID 115568709
2-methylsulfonyl-N-(piperidin-2-ylmethyl)ethanamine
CID 84686147
2-naphthalen-1-yl-1-[4-[[4-[[(2S)-pyrrolidin-2-yl]methylamino]butylamino]methyl]piperidin-1-yl]ethanone;hydrochloride
CID 139906866

Frequently Asked Questions

What is the IUPAC name of N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride?
The IUPAC name of N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride (CID 139906527) is N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride.
What is the SMILES notation for N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride?
The canonical SMILES for N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride is Cc1cc(C)c(S(=O)(=O)N2CCC(CNCCCCNCC3CCCCN3)CC2)c(C)c1.Cl.
What is the InChIKey of N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride?
The InChIKey is XCZSZNWLHYIEBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H44N4O2S.ClH/c1-20-16-21(2)25(22(3)17-20)32(30,31)29-14-9-23(10-15-29)18-26-11-6-7-12-27-19-24-8-4-5-13-28-24;/h16-17,23-24,26-28H,4-15,18-19H2,1-3H3;1H.
What are the key properties of N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride?
N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride has a molecular weight of 501.18 g/mol, XLogP of 3.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(piperidin-2-ylmethyl)-N-[[1-(2,4,6-trimethylphenyl)sulfonylpiperidin-4-yl]methyl]butane-1,4-diamine;hydrochloride is sourced from PubChem (CID 139906527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).