3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline

C24H24N2O2S — CID 22565376

IUPAC3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline
SMILESCS(=O)(=O)C(=C1CN(C(c2ccccc2)c2ccccc2)C1)c1cccc(N)c1
InChIInChI=1S/C24H24N2O2S/c1-29(27,28)24(20-13-8-14-22(25)15-20)21-16-26(17-21)23(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-15,23H,16-17,25H2,1H3
InChIKeyWEAYYGFMJTUQGG-UHFFFAOYSA-N
MW404.54 g/mol
LogP4.13
Rot. Bonds5

About 3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline

3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline (PubChem CID 22565376) has the molecular formula C24H24N2O2S and a molecular weight of 404.54 g/mol. Its IUPAC name is 3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline.

Molecular Properties

Compound Name3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline
PubChem CID22565376
Molecular FormulaC24H24N2O2S
Molecular Weight404.54 g/mol
Exact Mass404.16
IUPAC Name3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline
SMILESCS(=O)(=O)C(=C1CN(C(c2ccccc2)c2ccccc2)C1)c1cccc(N)c1
InChIInChI=1S/C24H24N2O2S/c1-29(27,28)24(20-13-8-14-22(25)15-20)21-16-26(17-21)23(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-15,23H,16-17,25H2,1H3
InChIKeyWEAYYGFMJTUQGG-UHFFFAOYSA-N
XLogP4.13
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.54
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-benzhydryl-3-[(2,3-difluorophenyl)-methylsulfonylmethylidene]azetidine
CID 22565299
8-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]quinoline
CID 22565373
5-benzhydryl-1,2,5-triazepane-3,7-dione
CID 22769787
1-(3-aminophenyl)-2-phenylethane-1,2-dione
CID 18944432
ethyl 2-(1-benzhydrylazetidin-3-ylidene)-2-chloroacetate
CID 70883953
1-(3-aminophenyl)-2-bromo-2-iodo-2-methylsulfonylethanol
CID 102550424
(3-aminophenyl)-phenylmethanone
CID 17817
3-amino-N-(2,2-dimethyl-1-phenylpropyl)benzamide
CID 43705350
1-(3-aminophenyl)-2-chloro-2-methylsulfonylpropan-1-one
CID 102549750
3-amino(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylic acid
CID 76973010
3-[(E)-2-(3-aminophenyl)-1,2-diphenylethenyl]aniline
CID 101105697
3-[1-(3-aminophenyl)-2,2-diphenylethenyl]aniline
CID 10428749

Frequently Asked Questions

What is the IUPAC name of 3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline?
The IUPAC name of 3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline (CID 22565376) is 3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline.
What is the SMILES notation for 3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline?
The canonical SMILES for 3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline is CS(=O)(=O)C(=C1CN(C(c2ccccc2)c2ccccc2)C1)c1cccc(N)c1.
What is the InChIKey of 3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline?
The InChIKey is WEAYYGFMJTUQGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24N2O2S/c1-29(27,28)24(20-13-8-14-22(25)15-20)21-16-26(17-21)23(18-9-4-2-5-10-18)19-11-6-3-7-12-19/h2-15,23H,16-17,25H2,1H3.
What are the key properties of 3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline?
3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline has a molecular weight of 404.54 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1-benzhydrylazetidin-3-ylidene)-methylsulfonylmethyl]aniline is sourced from PubChem (CID 22565376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).