(3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one

C18H23N3O3S — CID 155517719

IUPAC(3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one
SMILESCc1cc(-c2cccc(S(=O)(=O)CC(=O)[C@@H](N)CC(C)C)c2)ncn1
InChIInChI=1S/C18H23N3O3S/c1-12(2)7-16(19)18(22)10-25(23,24)15-6-4-5-14(9-15)17-8-13(3)20-11-21-17/h4-6,8-9,11-12,16H,7,10,19H2,1-3H3/t16-/m0/s1
InChIKeyRAQUUDACINXBOJ-INIZCTEOSA-N
MW361.47 g/mol
LogP2.17
Rot. Bonds7

About (3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one

(3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one (PubChem CID 155517719) has the molecular formula C18H23N3O3S and a molecular weight of 361.47 g/mol. Its IUPAC name is (3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one.

Molecular Properties

Compound Name(3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one
PubChem CID155517719
Molecular FormulaC18H23N3O3S
Molecular Weight361.47 g/mol
Exact Mass361.15
IUPAC Name(3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one
SMILESCc1cc(-c2cccc(S(=O)(=O)CC(=O)[C@@H](N)CC(C)C)c2)ncn1
InChIInChI=1S/C18H23N3O3S/c1-12(2)7-16(19)18(22)10-25(23,24)15-6-4-5-14(9-15)17-8-13(3)20-11-21-17/h4-6,8-9,11-12,16H,7,10,19H2,1-3H3/t16-/m0/s1
InChIKeyRAQUUDACINXBOJ-INIZCTEOSA-N
XLogP2.17
TPSA103.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.47
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one?
The IUPAC name of (3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one (CID 155517719) is (3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one.
What is the SMILES notation for (3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one?
The canonical SMILES for (3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one is Cc1cc(-c2cccc(S(=O)(=O)CC(=O)[C@@H](N)CC(C)C)c2)ncn1.
What is the InChIKey of (3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one?
The InChIKey is RAQUUDACINXBOJ-INIZCTEOSA-N. The full InChI is InChI=1S/C18H23N3O3S/c1-12(2)7-16(19)18(22)10-25(23,24)15-6-4-5-14(9-15)17-8-13(3)20-11-21-17/h4-6,8-9,11-12,16H,7,10,19H2,1-3H3/t16-/m0/s1.
What are the key properties of (3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one?
(3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one has a molecular weight of 361.47 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-5-methyl-1-[3-(6-methylpyrimidin-4-yl)phenyl]sulfonylhexan-2-one is sourced from PubChem (CID 155517719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).