(3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide

C13H17ClN2O2S — CID 164630578

IUPAC(3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2ccncc2Cl)[C@H](C2CC2)C1
InChIInChI=1S/C13H17ClN2O2S/c14-12-7-15-4-3-11(12)8-16-5-6-19(17,18)9-13(16)10-1-2-10/h3-4,7,10,13H,1-2,5-6,8-9H2/t13-/m0/s1
InChIKeyKNVZYHBBEOUNFO-ZDUSSCGKSA-N
MW300.81 g/mol
LogP1.74
Rot. Bonds3

About (3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide

(3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide (PubChem CID 164630578) has the molecular formula C13H17ClN2O2S and a molecular weight of 300.81 g/mol. Its IUPAC name is (3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide.

Molecular Properties

Compound Name(3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide
PubChem CID164630578
Molecular FormulaC13H17ClN2O2S
Molecular Weight300.81 g/mol
Exact Mass300.07
IUPAC Name(3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide
SMILESO=S1(=O)CCN(Cc2ccncc2Cl)[C@H](C2CC2)C1
InChIInChI=1S/C13H17ClN2O2S/c14-12-7-15-4-3-11(12)8-16-5-6-19(17,18)9-13(16)10-1-2-10/h3-4,7,10,13H,1-2,5-6,8-9H2/t13-/m0/s1
InChIKeyKNVZYHBBEOUNFO-ZDUSSCGKSA-N
XLogP1.74
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.81
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of (3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide (CID 164630578) is (3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for (3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for (3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide is O=S1(=O)CCN(Cc2ccncc2Cl)[C@H](C2CC2)C1.
What is the InChIKey of (3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide?
The InChIKey is KNVZYHBBEOUNFO-ZDUSSCGKSA-N. The full InChI is InChI=1S/C13H17ClN2O2S/c14-12-7-15-4-3-11(12)8-16-5-6-19(17,18)9-13(16)10-1-2-10/h3-4,7,10,13H,1-2,5-6,8-9H2/t13-/m0/s1.
What are the key properties of (3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide?
(3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide has a molecular weight of 300.81 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(3-chloro-4-pyridinyl)methyl]-3-cyclopropyl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 164630578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).