(3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one

C28H30ClFN2O3S — CID 58291802

IUPAC(3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESCc1cc(-c2ncc(S(=O)(=O)CC3CCC(C(=O)C[C@H](C)c4ccc(F)cc4)CC3)cc2Cl)ccn1
InChIInChI=1S/C28H30ClFN2O3S/c1-18(21-7-9-24(30)10-8-21)13-27(33)22-5-3-20(4-6-22)17-36(34,35)25-15-26(29)28(32-16-25)23-11-12-31-19(2)14-23/h7-12,14-16,18,20,22H,3-6,13,17H2,1-2H3/t18-,20?,22?/m0/s1
InChIKeyOKXALDVGGQXKKD-NLMOZGTASA-N
MW529.08 g/mol
LogP6.59
Rot. Bonds8

About (3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one

(3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (PubChem CID 58291802) has the molecular formula C28H30ClFN2O3S and a molecular weight of 529.08 g/mol. Its IUPAC name is (3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.

Molecular Properties

Compound Name(3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
PubChem CID58291802
Molecular FormulaC28H30ClFN2O3S
Molecular Weight529.08 g/mol
Exact Mass528.16
IUPAC Name(3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one
SMILESCc1cc(-c2ncc(S(=O)(=O)CC3CCC(C(=O)C[C@H](C)c4ccc(F)cc4)CC3)cc2Cl)ccn1
InChIInChI=1S/C28H30ClFN2O3S/c1-18(21-7-9-24(30)10-8-21)13-27(33)22-5-3-20(4-6-22)17-36(34,35)25-15-26(29)28(32-16-25)23-11-12-31-19(2)14-23/h7-12,14-16,18,20,22H,3-6,13,17H2,1-2H3/t18-,20?,22?/m0/s1
InChIKeyOKXALDVGGQXKKD-NLMOZGTASA-N
XLogP6.59
TPSA76.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.08
LogP ≤ 56.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The IUPAC name of (3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one (CID 58291802) is (3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one.
What is the SMILES notation for (3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The canonical SMILES for (3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is Cc1cc(-c2ncc(S(=O)(=O)CC3CCC(C(=O)C[C@H](C)c4ccc(F)cc4)CC3)cc2Cl)ccn1.
What is the InChIKey of (3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
The InChIKey is OKXALDVGGQXKKD-NLMOZGTASA-N. The full InChI is InChI=1S/C28H30ClFN2O3S/c1-18(21-7-9-24(30)10-8-21)13-27(33)22-5-3-20(4-6-22)17-36(34,35)25-15-26(29)28(32-16-25)23-11-12-31-19(2)14-23/h7-12,14-16,18,20,22H,3-6,13,17H2,1-2H3/t18-,20?,22?/m0/s1.
What are the key properties of (3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one?
(3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one has a molecular weight of 529.08 g/mol, XLogP of 6.59, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[4-[[5-chloro-6-(2-methyl-4-pyridinyl)-3-pyridinyl]sulfonylmethyl]cyclohexyl]-3-(4-fluorophenyl)butan-1-one is sourced from PubChem (CID 58291802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).