(1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine

C17H25N5O3S — CID 124691051

IUPAC(1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine
SMILESC[C@H](N)[C@@H]1CCCCN1S(=O)(=O)c1ccc(OCc2ncnn2C)cc1
InChIInChI=1S/C17H25N5O3S/c1-13(18)16-5-3-4-10-22(16)26(23,24)15-8-6-14(7-9-15)25-11-17-19-12-20-21(17)2/h6-9,12-13,16H,3-5,10-11,18H2,1-2H3/t13-,16-/m0/s1
InChIKeyZKAJZDPJPWSKIY-BBRMVZONSA-N
MW379.49 g/mol
LogP1.28
Rot. Bonds6

About (1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine

(1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine (PubChem CID 124691051) has the molecular formula C17H25N5O3S and a molecular weight of 379.49 g/mol. Its IUPAC name is (1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine
PubChem CID124691051
Molecular FormulaC17H25N5O3S
Molecular Weight379.49 g/mol
Exact Mass379.17
IUPAC Name(1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine
SMILESC[C@H](N)[C@@H]1CCCCN1S(=O)(=O)c1ccc(OCc2ncnn2C)cc1
InChIInChI=1S/C17H25N5O3S/c1-13(18)16-5-3-4-10-22(16)26(23,24)15-8-6-14(7-9-15)25-11-17-19-12-20-21(17)2/h6-9,12-13,16H,3-5,10-11,18H2,1-2H3/t13-,16-/m0/s1
InChIKeyZKAJZDPJPWSKIY-BBRMVZONSA-N
XLogP1.28
TPSA103.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.49
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]methanamine;hydrochloride
CID 119969299
1-[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-2-yl]ethanamine
CID 119965482
1-[1-[4-(2-ethoxyethoxy)phenyl]sulfonylpiperidin-2-yl]ethanamine;hydrochloride
CID 119965481
1-[1-(4-propylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63255131
(1R)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 79013804
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine
CID 63255080
N-[2-(methylamino)propyl]-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]benzenesulfonamide
CID 120825445
2-ethyl-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonyl-3,4-dihydro-2H-quinoline
CID 75430838
1-[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-2-yl]ethanamine;hydrochloride
CID 119965309
1-[1-(4-bromo-3-methylphenyl)sulfonylpiperidin-2-yl]ethanamine
CID 63254819
4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]-N-(pyrrolidin-2-ylmethyl)benzenesulfonamide;hydrochloride
CID 119974216
1-[1-(1,3,5-trimethylpyrazol-4-yl)sulfonylpiperidin-2-yl]ethanamine
CID 63255037

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine?
The IUPAC name of (1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine (CID 124691051) is (1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine.
What is the SMILES notation for (1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine?
The canonical SMILES for (1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine is C[C@H](N)[C@@H]1CCCCN1S(=O)(=O)c1ccc(OCc2ncnn2C)cc1.
What is the InChIKey of (1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine?
The InChIKey is ZKAJZDPJPWSKIY-BBRMVZONSA-N. The full InChI is InChI=1S/C17H25N5O3S/c1-13(18)16-5-3-4-10-22(16)26(23,24)15-8-6-14(7-9-15)25-11-17-19-12-20-21(17)2/h6-9,12-13,16H,3-5,10-11,18H2,1-2H3/t13-,16-/m0/s1.
What are the key properties of (1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine?
(1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine has a molecular weight of 379.49 g/mol, XLogP of 1.28, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[(2S)-1-[4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]sulfonylpiperidin-2-yl]ethanamine is sourced from PubChem (CID 124691051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).