1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one

C31H30ClF3N2O3S2 — CID 158666846

IUPAC1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one
SMILESCC(C)CC(=O)CS(=O)(=O)c1ccc(CSc2ncc(C(C)(C)c3ccc(F)c(F)c3)n2-c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C31H30ClF3N2O3S2/c1-19(2)13-24(38)18-42(39,40)25-11-5-20(26(32)15-25)17-41-30-36-16-29(37(30)23-9-7-22(33)8-10-23)31(3,4)21-6-12-27(34)28(35)14-21/h5-12,14-16,19H,13,17-18H2,1-4H3
InChIKeyIDLRZJBPUNVRBR-UHFFFAOYSA-N
MW635.17 g/mol
LogP7.95
Rot. Bonds11

About 1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one

1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one (PubChem CID 158666846) has the molecular formula C31H30ClF3N2O3S2 and a molecular weight of 635.17 g/mol. Its IUPAC name is 1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one.

Molecular Properties

Compound Name1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one
PubChem CID158666846
Molecular FormulaC31H30ClF3N2O3S2
Molecular Weight635.17 g/mol
Exact Mass634.13
IUPAC Name1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one
SMILESCC(C)CC(=O)CS(=O)(=O)c1ccc(CSc2ncc(C(C)(C)c3ccc(F)c(F)c3)n2-c2ccc(F)cc2)c(Cl)c1
InChIInChI=1S/C31H30ClF3N2O3S2/c1-19(2)13-24(38)18-42(39,40)25-11-5-20(26(32)15-25)17-41-30-36-16-29(37(30)23-9-7-22(33)8-10-23)31(3,4)21-6-12-27(34)28(35)14-21/h5-12,14-16,19H,13,17-18H2,1-4H3
InChIKeyIDLRZJBPUNVRBR-UHFFFAOYSA-N
XLogP7.95
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.17
LogP ≤ 57.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one?
The IUPAC name of 1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one (CID 158666846) is 1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one.
What is the SMILES notation for 1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one?
The canonical SMILES for 1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one is CC(C)CC(=O)CS(=O)(=O)c1ccc(CSc2ncc(C(C)(C)c3ccc(F)c(F)c3)n2-c2ccc(F)cc2)c(Cl)c1.
What is the InChIKey of 1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one?
The InChIKey is IDLRZJBPUNVRBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClF3N2O3S2/c1-19(2)13-24(38)18-42(39,40)25-11-5-20(26(32)15-25)17-41-30-36-16-29(37(30)23-9-7-22(33)8-10-23)31(3,4)21-6-12-27(34)28(35)14-21/h5-12,14-16,19H,13,17-18H2,1-4H3.
What are the key properties of 1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one?
1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one has a molecular weight of 635.17 g/mol, XLogP of 7.95, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-chloro-4-[[5-[2-(3,4-difluorophenyl)propan-2-yl]-1-(4-fluorophenyl)imidazol-2-yl]sulfanylmethyl]phenyl]sulfonyl-4-methylpentan-2-one is sourced from PubChem (CID 158666846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).