4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid

C29H31Cl2N3O5S — CID 18668732

IUPAC4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid
SMILESCS(=O)(=O)C(c1cccc(N2CCN(C(=O)O)CC2)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H31Cl2N3O5S/c1-40(38,39)27(22-3-2-4-25(17-22)32-13-15-33(16-14-32)28(35)36)29(37)18-34(19-29)26(20-5-9-23(30)10-6-20)21-7-11-24(31)12-8-21/h2-12,17,26-27,37H,13-16,18-19H2,1H3,(H,35,36)
InChIKeyFVIYDJJUCKRVRF-UHFFFAOYSA-N
MW604.56 g/mol
LogP4.72
Rot. Bonds7

About 4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid

4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid (PubChem CID 18668732) has the molecular formula C29H31Cl2N3O5S and a molecular weight of 604.56 g/mol. Its IUPAC name is 4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid
PubChem CID18668732
Molecular FormulaC29H31Cl2N3O5S
Molecular Weight604.56 g/mol
Exact Mass603.14
IUPAC Name4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid
SMILESCS(=O)(=O)C(c1cccc(N2CCN(C(=O)O)CC2)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1
InChIInChI=1S/C29H31Cl2N3O5S/c1-40(38,39)27(22-3-2-4-25(17-22)32-13-15-33(16-14-32)28(35)36)29(37)18-34(19-29)26(20-5-9-23(30)10-6-20)21-7-11-24(31)12-8-21/h2-12,17,26-27,37H,13-16,18-19H2,1H3,(H,35,36)
InChIKeyFVIYDJJUCKRVRF-UHFFFAOYSA-N
XLogP4.72
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.56
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[bis(4-chlorophenyl)methyl]-3-[methylsulfonyl-(3-piperazin-1-ylphenyl)methyl]azetidin-3-ol
CID 70083714
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
2-chloro-4-[4-[(4-chlorophenyl)-phenylmethyl]piperazin-1-yl]benzoic acid
CID 177332987
1-[bis(4-chlorophenyl)methyl]-3-[(S)-(3,5-difluorophenyl)-methylsulfonylmethyl]-3-methylazetidine
CID 68585556
[1-[bis(4-chlorophenyl)methyl]-3-[(3,5-difluorophenyl)-methylsulfonylmethyl]azetidin-3-yl] acetate
CID 22506818
1,3-bis[4-(3-chlorophenyl)piperazin-1-yl]-2-phenylpropane-1,3-dione
CID 3394778
N-benzhydryl-4-(3-chlorophenyl)piperazine-1-carboxamide
CID 108867549
N-(4-chlorophenyl)-N-[(2S)-1-[4-(3-chlorophenyl)piperazin-1-yl]-1-oxopropan-2-yl]methanesulfonamide
CID 42561130
4-(3-phenylphenyl)piperazine-1-carboxylic acid
CID 69366548
4-[(S)-(4-chlorophenyl)-phenylmethyl]-N-phenylpiperazine-1-carboxamide
CID 92767755

Frequently Asked Questions

What is the IUPAC name of 4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid (CID 18668732) is 4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid is CS(=O)(=O)C(c1cccc(N2CCN(C(=O)O)CC2)c1)C1(O)CN(C(c2ccc(Cl)cc2)c2ccc(Cl)cc2)C1.
What is the InChIKey of 4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid?
The InChIKey is FVIYDJJUCKRVRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31Cl2N3O5S/c1-40(38,39)27(22-3-2-4-25(17-22)32-13-15-33(16-14-32)28(35)36)29(37)18-34(19-29)26(20-5-9-23(30)10-6-20)21-7-11-24(31)12-8-21/h2-12,17,26-27,37H,13-16,18-19H2,1H3,(H,35,36).
What are the key properties of 4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid?
4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid has a molecular weight of 604.56 g/mol, XLogP of 4.72, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[[1-[bis(4-chlorophenyl)methyl]-3-hydroxyazetidin-3-yl]-methylsulfonylmethyl]phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 18668732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).