(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one

C26H32N2O4S — CID 162231185

IUPAC(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESCc1cnc(CC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)cn1
InChIInChI=1S/C26H32N2O4S/c1-17-15-28-21(16-27-17)14-25(29)23(12-18-8-10-32-11-9-18)20-4-7-26(24(13-20)19-2-3-19)33(30,31)22-5-6-22/h4,7,13,15-16,18-19,22-23H,2-3,5-6,8-12,14H2,1H3/t23-/m1/s1
InChIKeyZVLIWEPQXPKOSW-HSZRJFAPSA-N
MW468.62 g/mol
LogP4.31
Rot. Bonds9

About (3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one

(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one (PubChem CID 162231185) has the molecular formula C26H32N2O4S and a molecular weight of 468.62 g/mol. Its IUPAC name is (3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one.

Molecular Properties

Compound Name(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one
PubChem CID162231185
Molecular FormulaC26H32N2O4S
Molecular Weight468.62 g/mol
Exact Mass468.21
IUPAC Name(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one
SMILESCc1cnc(CC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)cn1
InChIInChI=1S/C26H32N2O4S/c1-17-15-28-21(16-27-17)14-25(29)23(12-18-8-10-32-11-9-18)20-4-7-26(24(13-20)19-2-3-19)33(30,31)22-5-6-22/h4,7,13,15-16,18-19,22-23H,2-3,5-6,8-12,14H2,1H3/t23-/m1/s1
InChIKeyZVLIWEPQXPKOSW-HSZRJFAPSA-N
XLogP4.31
TPSA86.22 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.62
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-2-oxo-4-[(1R)-3-oxocyclopentyl]butyl]-N,N-dimethylpyrazine-2-carboxamide
CID 157125240
(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-(5-methyl-1,2-oxazol-3-yl)-3-oxobutyl]cyclopentan-1-one
CID 157320368
(3R)-3-[(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-4-[5-[2-(oxan-2-yloxy)ethyl]pyrazin-2-yl]-3-oxobutyl]cyclopentan-1-one
CID 158476146
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-N-[5-(1,2-dihydroxyethyl)pyrazin-2-yl]-3-(oxan-4-yl)propanamide
CID 59570996
2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-(1,1-dioxothian-4-yl)-N-[5-(nitrosomethyl)pyrazin-2-yl]propanamide
CID 89023383
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]propanoic acid
CID 59570882
(2R)-2-(3-chloro-4-cyclopropylsulfonylphenyl)-N-(5-chloro-2-pyridinyl)-3-(oxan-4-yl)propanamide
CID 16722628
methyl 2-(3-methyl-4-methylsulfonylphenyl)-3-(oxan-4-yl)propanoate
CID 67188953
2-(4-cyclopropylsulfonylphenyl)-N-methoxy-N-methyl-3-(oxan-4-yl)propanamide
CID 59331597
(2R)-2-(4-cyclopropylsulfonylphenyl)-N-(5-methyl-1,3-thiazol-2-yl)-3-(oxan-4-yl)propanamide
CID 24906075
(2R)-2-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-(1H-pyrazol-5-yl)propanamide
CID 59571004
3-[[2-[(3R)-3-(4-cyclopropylsulfonylphenyl)-4-(oxan-4-yl)-2-oxobutyl]-1,3-thiazol-5-yl]oxy]benzoic acid
CID 123410116

Frequently Asked Questions

What is the IUPAC name of (3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one?
The IUPAC name of (3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one (CID 162231185) is (3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one.
What is the SMILES notation for (3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one?
The canonical SMILES for (3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one is Cc1cnc(CC(=O)[C@H](CC2CCOCC2)c2ccc(S(=O)(=O)C3CC3)c(C3CC3)c2)cn1.
What is the InChIKey of (3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one?
The InChIKey is ZVLIWEPQXPKOSW-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H32N2O4S/c1-17-15-28-21(16-27-17)14-25(29)23(12-18-8-10-32-11-9-18)20-4-7-26(24(13-20)19-2-3-19)33(30,31)22-5-6-22/h4,7,13,15-16,18-19,22-23H,2-3,5-6,8-12,14H2,1H3/t23-/m1/s1.
What are the key properties of (3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one?
(3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one has a molecular weight of 468.62 g/mol, XLogP of 4.31, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-(3-cyclopropyl-4-cyclopropylsulfonylphenyl)-1-(5-methylpyrazin-2-yl)-4-(oxan-4-yl)butan-2-one is sourced from PubChem (CID 162231185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).