[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate

C28H27Cl2F2NO6S2 — CID 139988505

IUPAC[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate
SMILESCC(=O)OC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1CS(C)(=O)=O
InChIInChI=1S/C28H27Cl2F2NO6S2/c1-17(34)39-28(27(41(3,37)38)20-12-23(31)14-24(32)13-20)16-33(25(28)15-40(2,35)36)26(18-4-8-21(29)9-5-18)19-6-10-22(30)11-7-19/h4-14,25-27H,15-16H2,1-3H3
InChIKeyXXPPBMGLCGLBEZ-UHFFFAOYSA-N
MW646.56 g/mol
LogP5.18
Rot. Bonds9

About [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate

[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate (PubChem CID 139988505) has the molecular formula C28H27Cl2F2NO6S2 and a molecular weight of 646.56 g/mol. Its IUPAC name is [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate.

Molecular Properties

Compound Name[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate
PubChem CID139988505
Molecular FormulaC28H27Cl2F2NO6S2
Molecular Weight646.56 g/mol
Exact Mass645.06
IUPAC Name[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate
SMILESCC(=O)OC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1CS(C)(=O)=O
InChIInChI=1S/C28H27Cl2F2NO6S2/c1-17(34)39-28(27(41(3,37)38)20-12-23(31)14-24(32)13-20)16-33(25(28)15-40(2,35)36)26(18-4-8-21(29)9-5-18)19-6-10-22(30)11-7-19/h4-14,25-27H,15-16H2,1-3H3
InChIKeyXXPPBMGLCGLBEZ-UHFFFAOYSA-N
XLogP5.18
TPSA97.82 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.56
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate
CID 22506818
1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine
CID 68585556
N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]-2-methylpropanamide
CID 68585608
2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine
CID 68586818
1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol
CID 68588727
2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate
CID 68585856
1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol
CID 22565296
[2-[1-[bis(4-chlorophenyl)methyl]azetidin-3-yl]-2-(3,5-difluorophenyl)ethyl]-propan-2-ylcarbamic acid
CID 91104372
1-[1,2-bis(4-chlorophenyl)ethyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidine
CID 22506733
4-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidin-1-yl]methyl]-N-ethylbenzamide
CID 10302039
3-[(S)-(4-chlorophenyl)-[3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-1-yl]methyl]pyridine
CID 10276509
1-[(R)-[4-(chloromethyl)phenyl]-(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethylidene]azetidine
CID 68585854

Frequently Asked Questions

What is the IUPAC name of [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate?
The IUPAC name of [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate (CID 139988505) is [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate.
What is the SMILES notation for [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate?
The canonical SMILES for [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate is CC(=O)OC1(C(c2cc(F)cc(F)c2)S(C)(=O)=O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1CS(C)(=O)=O.
What is the InChIKey of [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate?
The InChIKey is XXPPBMGLCGLBEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl2F2NO6S2/c1-17(34)39-28(27(41(3,37)38)20-12-23(31)14-24(32)13-20)16-33(25(28)15-40(2,35)36)26(18-4-8-21(29)9-5-18)19-6-10-22(30)11-7-19/h4-14,25-27H,15-16H2,1-3H3.
What are the key properties of [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate?
[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate has a molecular weight of 646.56 g/mol, XLogP of 5.18, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]-2-(methylsulfonylmethyl)azetidin-3-yl] acetate is sourced from PubChem (CID 139988505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).