3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide

C22H22BrNO3S — CID 143659840

IUPAC3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H22BrNO3S/c1-26-20-10-6-17(7-11-20)15-24(16-18-8-12-21(27-2)13-9-18)28(25)22-5-3-4-19(23)14-22/h3-14H,15-16H2,1-2H3
InChIKeyZXXKWMBBTIXURC-UHFFFAOYSA-N
MW460.39 g/mol
LogP5.19
Rot. Bonds8

About 3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide

3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide (PubChem CID 143659840) has the molecular formula C22H22BrNO3S and a molecular weight of 460.39 g/mol. Its IUPAC name is 3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide.

Molecular Properties

Compound Name3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide
PubChem CID143659840
Molecular FormulaC22H22BrNO3S
Molecular Weight460.39 g/mol
Exact Mass459.05
IUPAC Name3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide
SMILESCOc1ccc(CN(Cc2ccc(OC)cc2)S(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C22H22BrNO3S/c1-26-20-10-6-17(7-11-20)15-24(16-18-8-12-21(27-2)13-9-18)28(25)22-5-3-4-19(23)14-22/h3-14H,15-16H2,1-2H3
InChIKeyZXXKWMBBTIXURC-UHFFFAOYSA-N
XLogP5.19
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.39
LogP ≤ 55.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
CID 143767179
N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-4-sulfinamide
CID 142587965
N-(3-bromophenyl)-3-methoxy-N-[(4-methoxyphenyl)methyl]benzenesulfonamide
CID 46023029
3-bromo-N-[(4-methoxyphenyl)methyl]-N-propan-2-ylbenzenesulfonamide
CID 163201385
4-bromo-N-[(4-methoxyphenyl)methyl]-N,2-dimethylaniline
CID 22042659
1-[2-(3-bromophenyl)ethyl]-3-[2-(4-methoxyphenyl)ethyl]urea
CID 108901593
2-(3-bromophenyl)sulfinyl-1-(3-methoxyphenyl)ethanone
CID 64635118
ethyl (E)-2-amino-3-[amino-[(4-methoxyphenyl)methyl]amino]-3-(3-bromophenoxy)prop-2-enoate
CID 139449145
2-bromo-N,N-bis[(4-methoxyphenyl)methyl]acetamide
CID 10904936
1-bromo-3-[2-(4-methoxyphenoxy)ethoxy]benzene
CID 55327692
1-methoxy-4-[[(R)-phenylsulfinyl]methyl]benzene
CID 40517522
3-[(4-methoxyphenyl)methylsulfinyl]aniline
CID 81181267

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide?
The IUPAC name of 3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide (CID 143659840) is 3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide.
What is the SMILES notation for 3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide?
The canonical SMILES for 3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of 3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide?
The InChIKey is ZXXKWMBBTIXURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22BrNO3S/c1-26-20-10-6-17(7-11-20)15-24(16-18-8-12-21(27-2)13-9-18)28(25)22-5-3-4-19(23)14-22/h3-14H,15-16H2,1-2H3.
What are the key properties of 3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide?
3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide has a molecular weight of 460.39 g/mol, XLogP of 5.19, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide is sourced from PubChem (CID 143659840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).