6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

C17H21N5O3S — CID 97262479

IUPAC6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCCC[C@@H]3Cn3ccnn3)ccc2N1
InChIInChI=1S/C17H21N5O3S/c23-17-7-4-13-11-15(5-6-16(13)19-17)26(24,25)22-9-2-1-3-14(22)12-21-10-8-18-20-21/h5-6,8,10-11,14H,1-4,7,9,12H2,(H,19,23)/t14-/m1/s1
InChIKeyRVOMWBDTPVZJQI-CQSZACIVSA-N
MW375.45 g/mol
LogP1.41
Rot. Bonds4

About 6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one

6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (PubChem CID 97262479) has the molecular formula C17H21N5O3S and a molecular weight of 375.45 g/mol. Its IUPAC name is 6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.

Molecular Properties

Compound Name6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
PubChem CID97262479
Molecular FormulaC17H21N5O3S
Molecular Weight375.45 g/mol
Exact Mass375.14
IUPAC Name6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one
SMILESO=C1CCc2cc(S(=O)(=O)N3CCCC[C@@H]3Cn3ccnn3)ccc2N1
InChIInChI=1S/C17H21N5O3S/c23-17-7-4-13-11-15(5-6-16(13)19-17)26(24,25)22-9-2-1-3-14(22)12-21-10-8-18-20-21/h5-6,8,10-11,14H,1-4,7,9,12H2,(H,19,23)/t14-/m1/s1
InChIKeyRVOMWBDTPVZJQI-CQSZACIVSA-N
XLogP1.41
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.45
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The IUPAC name of 6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one (CID 97262479) is 6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one.
What is the SMILES notation for 6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The canonical SMILES for 6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is O=C1CCc2cc(S(=O)(=O)N3CCCC[C@@H]3Cn3ccnn3)ccc2N1.
What is the InChIKey of 6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
The InChIKey is RVOMWBDTPVZJQI-CQSZACIVSA-N. The full InChI is InChI=1S/C17H21N5O3S/c23-17-7-4-13-11-15(5-6-16(13)19-17)26(24,25)22-9-2-1-3-14(22)12-21-10-8-18-20-21/h5-6,8,10-11,14H,1-4,7,9,12H2,(H,19,23)/t14-/m1/s1.
What are the key properties of 6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one?
6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one has a molecular weight of 375.45 g/mol, XLogP of 1.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2R)-2-(triazol-1-ylmethyl)piperidin-1-yl]sulfonyl-3,4-dihydro-1H-quinolin-2-one is sourced from PubChem (CID 97262479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).