1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol

C28H31Cl2N3O3S — CID 70083714

IUPAC1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol
SMILESCS(=O)(=O)C(c1cccc(N2CCNCC2)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C28H31Cl2N3O3S/c1-37(35,36)27(22-3-2-4-25(17-22)32-15-13-31-14-16-32)28(34)18-33(19-28)26(20-5-9-23(29)10-6-20)21-7-11-24(30)12-8-21/h2-12,17,26-27,31,34H,13-16,18-19H2,1H3
InChIKeyZMWSOVIISBLWTH-UHFFFAOYSA-N
MW560.55 g/mol
LogP4.32
Rot. Bonds7

About 1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol

1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol (PubChem CID 70083714) has the molecular formula C28H31Cl2N3O3S and a molecular weight of 560.55 g/mol. Its IUPAC name is 1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol.

Molecular Properties

Compound Name1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol
PubChem CID70083714
Molecular FormulaC28H31Cl2N3O3S
Molecular Weight560.55 g/mol
Exact Mass559.15
IUPAC Name1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol
SMILESCS(=O)(=O)C(c1cccc(N2CCNCC2)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C28H31Cl2N3O3S/c1-37(35,36)27(22-3-2-4-25(17-22)32-15-13-31-14-16-32)28(34)18-33(19-28)26(20-5-9-23(29)10-6-20)21-7-11-24(30)12-8-21/h2-12,17,26-27,31,34H,13-16,18-19H2,1H3
InChIKeyZMWSOVIISBLWTH-UHFFFAOYSA-N
XLogP4.32
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500560.55
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid
CID 18668732
1-[bis(4-chlorophenyl)methyl]-3-[(3,5-dichlorophenyl)-methylsulfonylmethyl]azetidin-3-ol
CID 22565296
1-benzhydryl-3-[methylsulfonyl(phenyl)methyl]azetidin-3-ol
CID 11441159
1-[(4-chlorophenyl)-[4-(hydroxymethyl)phenyl]methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-ol
CID 68588727
1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine
CID 68585556
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;dihydrochloride
CID 24745687
[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate
CID 22506818
2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid
CID 177332987
1-[(R)-(4-chlorophenyl)-phenylmethyl]piperazine;1-[(R)-(4-chlorophenyl)-phenylmethyl]piperidine;methane
CID 160506934
(1R)-2,2,2-trifluoro-1-(3-piperazin-1-ylphenyl)ethanamine
CID 66510325
2-[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]ethanamine
CID 68586818
2-methylpropyl N-[[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl]methyl]carbamate
CID 68585856

Frequently Asked Questions

What is the IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol?
The IUPAC name of 1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol (CID 70083714) is 1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol.
What is the SMILES notation for 1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol?
The canonical SMILES for 1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol is CS(=O)(=O)C(c1cccc(N2CCNCC2)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol?
The InChIKey is ZMWSOVIISBLWTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3O3S/c1-37(35,36)27(22-3-2-4-25(17-22)32-15-13-31-14-16-32)28(34)18-33(19-28)26(20-5-9-23(29)10-6-20)21-7-11-24(30)12-8-21/h2-12,17,26-27,31,34H,13-16,18-19H2,1H3.
What are the key properties of 1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol?
1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol has a molecular weight of 560.55 g/mol, XLogP of 4.32, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol is sourced from PubChem (CID 70083714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).