2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide

C18H28ClN7O2S — CID 121410292

IUPAC2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C18H28ClN7O2S/c1-21-29(27,28)13-12-25(9-6-14-2-4-15(19)5-3-14)16-7-10-26(11-8-16)18-22-17(20)23-24-18/h2-5,16,21H,6-13H2,1H3,(H3,20,22,23,24)
InChIKeyQCZIDGUQJGTHHZ-UHFFFAOYSA-N
MW441.99 g/mol
LogP1.10
Rot. Bonds9

About 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide

2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide (PubChem CID 121410292) has the molecular formula C18H28ClN7O2S and a molecular weight of 441.99 g/mol. Its IUPAC name is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide.

Molecular Properties

Compound Name2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide
PubChem CID121410292
Molecular FormulaC18H28ClN7O2S
Molecular Weight441.99 g/mol
Exact Mass441.17
IUPAC Name2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide
SMILESCNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1
InChIInChI=1S/C18H28ClN7O2S/c1-21-29(27,28)13-12-25(9-6-14-2-4-15(19)5-3-14)16-7-10-26(11-8-16)18-22-17(20)23-24-18/h2-5,16,21H,6-13H2,1H3,(H3,20,22,23,24)
InChIKeyQCZIDGUQJGTHHZ-UHFFFAOYSA-N
XLogP1.10
TPSA120.24 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.99
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(5-amino-1H-1,2,4-triazol-3-yl)-N-(4-chlorophenethyl)-N-isobutylpiperidin-4-amine
CID 118165440
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-ethylpiperidin-4-amine
CID 118165257
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165354
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-propan-2-ylpiperidin-4-amine
CID 118165621
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(2,4-dichlorophenyl)ethyl]-N-methylpiperidin-4-amine
CID 118165748
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(cyclohexylmethyl)piperidin-4-amine
CID 118165756
1-(5-amino-1H-1,2,4-triazol-3-yl)-N-[2-(4-chlorophenyl)ethyl]-N-(2-methoxyethyl)piperidin-4-amine
CID 118165763
1-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]-3-methylurea
CID 121410329
N-[2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]ethyl]methanesulfonamide
CID 121410352
US11638707, Example C4.
CID 126641909
US10208020, Example 33
CID 126642039
US10208020, Example 28
CID 126642045

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide?
The IUPAC name of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide (CID 121410292) is 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide.
What is the SMILES notation for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide?
The canonical SMILES for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide is CNS(=O)(=O)CCN(CCc1ccc(Cl)cc1)C1CCN(c2n[nH]c(N)n2)CC1.
What is the InChIKey of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide?
The InChIKey is QCZIDGUQJGTHHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28ClN7O2S/c1-21-29(27,28)13-12-25(9-6-14-2-4-15(19)5-3-14)16-7-10-26(11-8-16)18-22-17(20)23-24-18/h2-5,16,21H,6-13H2,1H3,(H3,20,22,23,24).
What are the key properties of 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide?
2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide has a molecular weight of 441.99 g/mol, XLogP of 1.10, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(5-amino-1H-1,2,4-triazol-3-yl)piperidin-4-yl]-[2-(4-chlorophenyl)ethyl]amino]-N-methylethanesulfonamide is sourced from PubChem (CID 121410292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).