(3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine

C18H22ClN3O3S — CID 141203751

IUPAC(3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)ncn1
InChIInChI=1S/C18H22ClN3O3S/c1-13-11-25-9-8-22(13)17-10-16(20-12-21-17)18(2,3)26(23,24)15-6-4-14(19)5-7-15/h4-7,10,12-13H,8-9,11H2,1-3H3/t13-/m0/s1
InChIKeyOJSHGQRXHBPQIW-ZDUSSCGKSA-N
MW395.91 g/mol
LogP3.06
Rot. Bonds4

About (3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 141203751) has the molecular formula C18H22ClN3O3S and a molecular weight of 395.91 g/mol. Its IUPAC name is (3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine
PubChem CID141203751
Molecular FormulaC18H22ClN3O3S
Molecular Weight395.91 g/mol
Exact Mass395.11
IUPAC Name(3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)ncn1
InChIInChI=1S/C18H22ClN3O3S/c1-13-11-25-9-8-22(13)17-10-16(20-12-21-17)18(2,3)26(23,24)15-6-4-14(19)5-7-15/h4-7,10,12-13H,8-9,11H2,1-3H3/t13-/m0/s1
InChIKeyOJSHGQRXHBPQIW-ZDUSSCGKSA-N
XLogP3.06
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-4-[6-(2-ethylsulfonylpropan-2-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 141203702
4-(4-chlorophenyl)sulfonyl-3-methylmorpholine
CID 47171390
(3R)-3-methyl-4-[6-(1-propan-2-ylsulfonylcyclopropyl)pyrimidin-4-yl]morpholine
CID 141272787
2-[4-chloro-6-(3-methylmorpholin-4-yl)-2-pyridinyl]propan-2-ol
CID 166983217
1-ethyl-3-[4-[4-[2-(4-fluorophenyl)sulfonylpropan-2-yl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]urea
CID 57427817
4-[4-chloro-6-(3-methylmorpholin-4-yl)pyrimidin-2-yl]-3-methylmorpholine
CID 123801845
(3R)-4-[6-(4-cyclopropylsulfonylpiperidin-4-yl)pyrimidin-4-yl]-3-methylmorpholine
CID 141272792
imino-methyl-[2-[6-[(3R)-3-methylmorpholin-4-yl]-2-morpholin-4-ylpyrimidin-4-yl]propan-2-yl]-oxo-λ6-sulfane
CID 166756320
1-cyclobutyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(2-pyridin-4-ylsulfonylpropan-2-yl)pyrimidin-2-yl]phenyl]urea
CID 57462676
4-[4-(2-cyclopropylsulfonylpropan-2-yl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]aniline
CID 59380128
azane;3-methyl-4-pyrimidin-4-ylmorpholine
CID 175987866
4-(4-chloro-6-methyl-2-pyridinyl)-3-methylmorpholine
CID 166928502

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine (CID 141203751) is (3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1cc(C(C)(C)S(=O)(=O)c2ccc(Cl)cc2)ncn1.
What is the InChIKey of (3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is OJSHGQRXHBPQIW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H22ClN3O3S/c1-13-11-25-9-8-22(13)17-10-16(20-12-21-17)18(2,3)26(23,24)15-6-4-14(19)5-7-15/h4-7,10,12-13H,8-9,11H2,1-3H3/t13-/m0/s1.
What are the key properties of (3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 395.91 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-[2-(4-chlorophenyl)sulfonylpropan-2-yl]pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 141203751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).