N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide

C19H29N5O2S — CID 126784113

IUPACN-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide
SMILESCCn1cnnc1C1CCCN(CCN(Cc2ccccc2)S(C)(=O)=O)C1
InChIInChI=1S/C19H29N5O2S/c1-3-23-16-20-21-19(23)18-10-7-11-22(15-18)12-13-24(27(2,25)26)14-17-8-5-4-6-9-17/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3
InChIKeyXCKIFDZVTAKEGV-UHFFFAOYSA-N
MW391.54 g/mol
LogP1.94
Rot. Bonds8

About N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide

N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide (PubChem CID 126784113) has the molecular formula C19H29N5O2S and a molecular weight of 391.54 g/mol. Its IUPAC name is N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide
PubChem CID126784113
Molecular FormulaC19H29N5O2S
Molecular Weight391.54 g/mol
Exact Mass391.20
IUPAC NameN-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide
SMILESCCn1cnnc1C1CCCN(CCN(Cc2ccccc2)S(C)(=O)=O)C1
InChIInChI=1S/C19H29N5O2S/c1-3-23-16-20-21-19(23)18-10-7-11-22(15-18)12-13-24(27(2,25)26)14-17-8-5-4-6-9-17/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3
InChIKeyXCKIFDZVTAKEGV-UHFFFAOYSA-N
XLogP1.94
TPSA71.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.54
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide?
The IUPAC name of N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide (CID 126784113) is N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide is CCn1cnnc1C1CCCN(CCN(Cc2ccccc2)S(C)(=O)=O)C1.
What is the InChIKey of N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide?
The InChIKey is XCKIFDZVTAKEGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O2S/c1-3-23-16-20-21-19(23)18-10-7-11-22(15-18)12-13-24(27(2,25)26)14-17-8-5-4-6-9-17/h4-6,8-9,16,18H,3,7,10-15H2,1-2H3.
What are the key properties of N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide?
N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide has a molecular weight of 391.54 g/mol, XLogP of 1.94, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[2-[3-(4-ethyl-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 126784113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).