(3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one

C28H28Cl2O6S2 — CID 167534877

IUPAC(3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one
SMILESCCS(=O)(=O)c1ccc([C@H](COC)C(=O)Cc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CC4)cc3)c(Cl)c2)cc1
InChIInChI=1S/C28H28Cl2O6S2/c1-3-37(32,33)21-8-4-19(5-9-21)24(17-36-2)27(31)16-18-14-25(29)28(26(30)15-18)20-6-10-22(11-7-20)38(34,35)23-12-13-23/h4-11,14-15,23-24H,3,12-13,16-17H2,1-2H3/t24-/m0/s1
InChIKeyQWMMIHPMGJMBIH-DEOSSOPVSA-N
MW595.57 g/mol
LogP5.93
Rot. Bonds11

About (3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one

(3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one (PubChem CID 167534877) has the molecular formula C28H28Cl2O6S2 and a molecular weight of 595.57 g/mol. Its IUPAC name is (3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one.

Molecular Properties

Compound Name(3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one
PubChem CID167534877
Molecular FormulaC28H28Cl2O6S2
Molecular Weight595.57 g/mol
Exact Mass594.07
IUPAC Name(3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one
SMILESCCS(=O)(=O)c1ccc([C@H](COC)C(=O)Cc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CC4)cc3)c(Cl)c2)cc1
InChIInChI=1S/C28H28Cl2O6S2/c1-3-37(32,33)21-8-4-19(5-9-21)24(17-36-2)27(31)16-18-14-25(29)28(26(30)15-18)20-6-10-22(11-7-20)38(34,35)23-12-13-23/h4-11,14-15,23-24H,3,12-13,16-17H2,1-2H3/t24-/m0/s1
InChIKeyQWMMIHPMGJMBIH-DEOSSOPVSA-N
XLogP5.93
TPSA94.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.57
LogP ≤ 55.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one?
The IUPAC name of (3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one (CID 167534877) is (3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one.
What is the SMILES notation for (3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one?
The canonical SMILES for (3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one is CCS(=O)(=O)c1ccc([C@H](COC)C(=O)Cc2cc(Cl)c(-c3ccc(S(=O)(=O)C4CC4)cc3)c(Cl)c2)cc1.
What is the InChIKey of (3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one?
The InChIKey is QWMMIHPMGJMBIH-DEOSSOPVSA-N. The full InChI is InChI=1S/C28H28Cl2O6S2/c1-3-37(32,33)21-8-4-19(5-9-21)24(17-36-2)27(31)16-18-14-25(29)28(26(30)15-18)20-6-10-22(11-7-20)38(34,35)23-12-13-23/h4-11,14-15,23-24H,3,12-13,16-17H2,1-2H3/t24-/m0/s1.
What are the key properties of (3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one?
(3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one has a molecular weight of 595.57 g/mol, XLogP of 5.93, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[3,5-dichloro-4-(4-cyclopropylsulfonylphenyl)phenyl]-3-(4-ethylsulfonylphenyl)-4-methoxybutan-2-one is sourced from PubChem (CID 167534877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).