(3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one

C33H39FN2O4S — CID 58291836

IUPAC(3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(CN4CCOCC4)nc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C33H39FN2O4S/c1-24(26-6-11-30(34)12-7-26)20-33(37)28-4-2-25(3-5-28)23-41(38,39)32-14-9-27(10-15-32)29-8-13-31(35-21-29)22-36-16-18-40-19-17-36/h6-15,21,24-25,28H,2-5,16-20,22-23H2,1H3/t24-,25?,28?/m0/s1
InChIKeyVQEQVUJQOOUJAM-UBWKCHSSSA-N
MW578.75 g/mol
LogP6.06
Rot. Bonds10

About (3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one

(3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one (PubChem CID 58291836) has the molecular formula C33H39FN2O4S and a molecular weight of 578.75 g/mol. Its IUPAC name is (3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one.

Molecular Properties

Compound Name(3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
PubChem CID58291836
Molecular FormulaC33H39FN2O4S
Molecular Weight578.75 g/mol
Exact Mass578.26
IUPAC Name(3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one
SMILESC[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(CN4CCOCC4)nc3)cc2)CC1)c1ccc(F)cc1
InChIInChI=1S/C33H39FN2O4S/c1-24(26-6-11-30(34)12-7-26)20-33(37)28-4-2-25(3-5-28)23-41(38,39)32-14-9-27(10-15-32)29-8-13-31(35-21-29)22-36-16-18-40-19-17-36/h6-15,21,24-25,28H,2-5,16-20,22-23H2,1H3/t24-,25?,28?/m0/s1
InChIKeyVQEQVUJQOOUJAM-UBWKCHSSSA-N
XLogP6.06
TPSA76.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.75
LogP ≤ 56.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
The IUPAC name of (3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one (CID 58291836) is (3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one.
What is the SMILES notation for (3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
The canonical SMILES for (3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one is C[C@@H](CC(=O)C1CCC(CS(=O)(=O)c2ccc(-c3ccc(CN4CCOCC4)nc3)cc2)CC1)c1ccc(F)cc1.
What is the InChIKey of (3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
The InChIKey is VQEQVUJQOOUJAM-UBWKCHSSSA-N. The full InChI is InChI=1S/C33H39FN2O4S/c1-24(26-6-11-30(34)12-7-26)20-33(37)28-4-2-25(3-5-28)23-41(38,39)32-14-9-27(10-15-32)29-8-13-31(35-21-29)22-36-16-18-40-19-17-36/h6-15,21,24-25,28H,2-5,16-20,22-23H2,1H3/t24-,25?,28?/m0/s1.
What are the key properties of (3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one?
(3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one has a molecular weight of 578.75 g/mol, XLogP of 6.06, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-fluorophenyl)-1-[4-[[4-[6-(morpholin-4-ylmethyl)-3-pyridinyl]phenyl]sulfonylmethyl]cyclohexyl]butan-1-one is sourced from PubChem (CID 58291836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).