(3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine

C24H24N4O3S — CID 70843177

IUPAC(3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccc3c(c2)N=CC3)n1
InChIInChI=1S/C24H24N4O3S/c1-17-15-31-12-11-28(17)23-14-20(16-32(29,30)21-5-3-2-4-6-21)26-24(27-23)19-8-7-18-9-10-25-22(18)13-19/h2-8,10,13-14,17H,9,11-12,15-16H2,1H3/t17-/m0/s1
InChIKeyOANJYJDSEFGIPD-KRWDZBQOSA-N
MW448.55 g/mol
LogP3.60
Rot. Bonds5

About (3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine

(3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine (PubChem CID 70843177) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is (3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine.

Molecular Properties

Compound Name(3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine
PubChem CID70843177
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Name(3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine
SMILESC[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccc3c(c2)N=CC3)n1
InChIInChI=1S/C24H24N4O3S/c1-17-15-31-12-11-28(17)23-14-20(16-32(29,30)21-5-3-2-4-6-21)26-24(27-23)19-8-7-18-9-10-25-22(18)13-19/h2-8,10,13-14,17H,9,11-12,15-16H2,1H3/t17-/m0/s1
InChIKeyOANJYJDSEFGIPD-KRWDZBQOSA-N
XLogP3.60
TPSA84.75 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

3-[4-[4-(benzenesulfonylmethyl)-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-1,1-dimethylurea
CID 59379934
(3S)-4-[6-(ethylsulfonylmethyl)-2-phenylpyrimidin-4-yl]-3-methylmorpholine
CID 141203713
(3S)-3-methyl-4-[2-phenyl-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-4-yl]morpholine
CID 141203775
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 59380116
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-2-ylsulfonylmethyl)pyrimidin-2-yl]aniline
CID 59379985
2-[[6-[(3S)-3-methylmorpholin-4-yl]-2-phenylpyrimidin-4-yl]methylsulfonyl]acetonitrile
CID 141203733
4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]aniline
CID 59379993
1-[2-(dimethylamino)ethyl]-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(pyridin-4-ylsulfonylmethyl)pyrimidin-2-yl]phenyl]urea
CID 57427777
phenyl N-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[[2-(trifluoromethyl)phenyl]sulfonylmethyl]pyrimidin-2-yl]phenyl]carbamate
CID 59379904
1-ethyl-3-[4-[4-[(3S)-3-methylmorpholin-4-yl]-6-[(4-methyl-1,3-thiazol-2-yl)sulfonylmethyl]pyrimidin-2-yl]phenyl]urea
CID 57462731
phenyl N-[2-chloro-4-[4-[(3S)-3-methylmorpholin-4-yl]-6-(methylsulfonylmethyl)pyrimidin-2-yl]phenyl]carbamate
CID 24802840
4-[6-(benzenesulfonylmethyl)-2-(1-methylindol-5-yl)pyrimidin-4-yl]morpholine
CID 58137164

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine?
The IUPAC name of (3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine (CID 70843177) is (3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine.
What is the SMILES notation for (3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine?
The canonical SMILES for (3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine is C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2)nc(-c2ccc3c(c2)N=CC3)n1.
What is the InChIKey of (3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine?
The InChIKey is OANJYJDSEFGIPD-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-17-15-31-12-11-28(17)23-14-20(16-32(29,30)21-5-3-2-4-6-21)26-24(27-23)19-8-7-18-9-10-25-22(18)13-19/h2-8,10,13-14,17H,9,11-12,15-16H2,1H3/t17-/m0/s1.
What are the key properties of (3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine?
(3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine has a molecular weight of 448.55 g/mol, XLogP of 3.60, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[6-(benzenesulfonylmethyl)-2-(3H-indol-6-yl)pyrimidin-4-yl]-3-methylmorpholine is sourced from PubChem (CID 70843177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).