3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine

C55H71FN6O6S2 — CID 158966339

IUPAC3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine
SMILESCOc1ccc(-c2cnc(C)c(C(C)(C)C)n2)cc1CS(C)(=O)=O.Cc1ncc(-c2ccc(OC(C)C)c(F)c2)nc1C(C)(C)C.Cc1ncc(-c2cccc(CS(=O)(=O)C3CC3)c2)nc1C(C)(C)C
InChIInChI=1S/C19H24N2O2S.C18H23FN2O.C18H24N2O3S/c1-13-18(19(2,3)4)21-17(11-20-13)15-7-5-6-14(10-15)12-24(22,23)16-8-9-16;1-11(2)22-16-8-7-13(9-14(16)19)15-10-20-12(3)17(21-15)18(4,5)6;1-12-17(18(2,3)4)20-15(10-19-12)13-7-8-16(23-5)14(9-13)11-24(6,21)22/h5-7,10-11,16H,8-9,12H2,1-4H3;7-11H,1-6H3;7-10H,11H2,1-6H3
InChIKeyJNGFBFWKCRRWMN-UHFFFAOYSA-N
MW995.34 g/mol
LogP11.81
Rot. Bonds11

About 3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine

3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine (PubChem CID 158966339) has the molecular formula C55H71FN6O6S2 and a molecular weight of 995.34 g/mol. Its IUPAC name is 3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine.

Molecular Properties

Compound Name3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine
PubChem CID158966339
Molecular FormulaC55H71FN6O6S2
Molecular Weight995.34 g/mol
Exact Mass994.49
IUPAC Name3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine
SMILESCOc1ccc(-c2cnc(C)c(C(C)(C)C)n2)cc1CS(C)(=O)=O.Cc1ncc(-c2ccc(OC(C)C)c(F)c2)nc1C(C)(C)C.Cc1ncc(-c2cccc(CS(=O)(=O)C3CC3)c2)nc1C(C)(C)C
InChIInChI=1S/C19H24N2O2S.C18H23FN2O.C18H24N2O3S/c1-13-18(19(2,3)4)21-17(11-20-13)15-7-5-6-14(10-15)12-24(22,23)16-8-9-16;1-11(2)22-16-8-7-13(9-14(16)19)15-10-20-12(3)17(21-15)18(4,5)6;1-12-17(18(2,3)4)20-15(10-19-12)13-7-8-16(23-5)14(9-13)11-24(6,21)22/h5-7,10-11,16H,8-9,12H2,1-4H3;7-11H,1-6H3;7-10H,11H2,1-6H3
InChIKeyJNGFBFWKCRRWMN-UHFFFAOYSA-N
XLogP11.81
TPSA164.08 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms70
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500995.34
LogP ≤ 511.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

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Related Compounds

Propan-2-yl 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 71081470
4-[2-[3-Fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]thiane 1,1-dioxide
CID 118603108
4-[[2-[3-Fluoro-4-(5-methylpyrazin-2-yl)phenyl]phenoxy]methyl]thiane 1,1-dioxide
CID 118603109
2-[4-[[4-(Cyclopropylsulfonylmethyl)oxan-3-yl]methoxy]-3-methylphenyl]-5-fluoropyridine
CID 123513120
(1-Methylcyclopropyl) 6-[5-[(5-fluoro-2-pyridinyl)methylsulfonylmethyl]-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]-1'-carboxylate
CID 140254042
2-[4-[[(3R,4S)-3-(cyclopropylsulfonylmethyl)oxan-4-yl]methoxy]-3-methylphenyl]-5-fluoropyridine
CID 144455480
2-[4-[[(3R)-4-(cyclopropylmethylsulfonylmethyl)oxan-3-yl]methoxy]-2-fluoro-3-methylphenyl]-5-fluoropyridine
CID 144455548
1'-(1-Cyclopropylethoxymethyl)-6-[5-(3,3,3-trifluoropropylsulfonylmethyl)-2-pyridinyl]spiro[3,4-dihydrochromene-2,4'-piperidine]
CID 144479849
5-fluoro-2-[3-methyl-4-[[(3R,4S)-3-(prop-2-enylsulfonylmethyl)oxan-4-yl]methoxy]phenyl]pyridine
CID 144526479
5-fluoro-2-[4-[[(3S,8S)-2-methylsulfonyl-5-oxaspiro[2.5]octan-8-yl]methoxy]phenyl]pyridine
CID 144526586
2-(3-Fluoro-5-methylphenyl)-3-methylpyrazine;2-(4-methoxyphenyl)-3-methylpyrazine;2-methyl-3-[3-(trifluoromethyl)phenyl]pyrazine
CID 158551275
4-[4-(7-Tert-butylsulfonylheptyl)phenoxy]oxane;2-(7-tert-butylsulfonylheptyl)-5-(trifluoromethyl)pyridine;1-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-4-[(2-methylpropan-2-yl)oxy]benzene;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]-5-methylpyridine;4-[4-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]phenoxy]oxane;2-[2-[4-(tert-butylsulfonylmethyl)cyclohexyl]ethyl]pyridine
CID 162000672

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine?
The IUPAC name of 3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine (CID 158966339) is 3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine.
What is the SMILES notation for 3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine?
The canonical SMILES for 3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine is COc1ccc(-c2cnc(C)c(C(C)(C)C)n2)cc1CS(C)(=O)=O.Cc1ncc(-c2ccc(OC(C)C)c(F)c2)nc1C(C)(C)C.Cc1ncc(-c2cccc(CS(=O)(=O)C3CC3)c2)nc1C(C)(C)C.
What is the InChIKey of 3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine?
The InChIKey is JNGFBFWKCRRWMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N2O2S.C18H23FN2O.C18H24N2O3S/c1-13-18(19(2,3)4)21-17(11-20-13)15-7-5-6-14(10-15)12-24(22,23)16-8-9-16;1-11(2)22-16-8-7-13(9-14(16)19)15-10-20-12(3)17(21-15)18(4,5)6;1-12-17(18(2,3)4)20-15(10-19-12)13-7-8-16(23-5)14(9-13)11-24(6,21)22/h5-7,10-11,16H,8-9,12H2,1-4H3;7-11H,1-6H3;7-10H,11H2,1-6H3.
What are the key properties of 3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine?
3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine has a molecular weight of 995.34 g/mol, XLogP of 11.81, 11 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-5-[3-(cyclopropylsulfonylmethyl)phenyl]-2-methylpyrazine;3-tert-butyl-5-(3-fluoro-4-propan-2-yloxyphenyl)-2-methylpyrazine;3-tert-butyl-5-[4-methoxy-3-(methylsulfonylmethyl)phenyl]-2-methylpyrazine is sourced from PubChem (CID 158966339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).