4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid

C22H21NO4S — CID 143767179

IUPAC4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H21NO4S/c1-27-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)28(26)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyUZZCDAVPQRBKPW-UHFFFAOYSA-N
MW395.48 g/mol
LogP4.12
Rot. Bonds8

About 4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid

4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid (PubChem CID 143767179) has the molecular formula C22H21NO4S and a molecular weight of 395.48 g/mol. Its IUPAC name is 4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid.

Molecular Properties

Compound Name4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
PubChem CID143767179
Molecular FormulaC22H21NO4S
Molecular Weight395.48 g/mol
Exact Mass395.12
IUPAC Name4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid
SMILESCOc1ccc(CN(Cc2ccccc2)S(=O)c2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C22H21NO4S/c1-27-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)28(26)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25)
InChIKeyUZZCDAVPQRBKPW-UHFFFAOYSA-N
XLogP4.12
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-methoxyphenyl)methyl-methylamino]benzoic acid
CID 39369991
4-[(4-methoxyphenyl)sulfinylmethyl]benzoic acid
CID 60710231
3-bromo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfinamide
CID 143659840
4-[[carbamoyl-[(4-methoxyphenyl)methyl]amino]methyl]benzoic acid
CID 67078697
3-[benzyl-[(4-methoxyphenyl)methyl]amino]benzoic acid
CID 11725248
4-methoxybenzoic acid;silver
CID 140722019
4-methoxybenzoic acid;hydrobromide
CID 172731707
4-[3-(4-methoxyphenyl)propyl]benzoic acid
CID 102282707
N-benzyl-N-(2-bromoethyl)-4-methoxybenzamide
CID 80656055
N,N-bis[(4-methoxyphenyl)methyl]-1H-pyrazole-4-sulfinamide
CID 142587965
4-[[(4-methoxyphenyl)sulfonyl-methylamino]methyl]benzoic acid
CID 100553172
dipotassium;hydride;bis(4-methoxybenzoic acid)
CID 174966715

Frequently Asked Questions

What is the IUPAC name of 4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid?
The IUPAC name of 4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid (CID 143767179) is 4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid.
What is the SMILES notation for 4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid?
The canonical SMILES for 4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid is COc1ccc(CN(Cc2ccccc2)S(=O)c2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid?
The InChIKey is UZZCDAVPQRBKPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO4S/c1-27-20-11-7-18(8-12-20)16-23(15-17-5-3-2-4-6-17)28(26)21-13-9-19(10-14-21)22(24)25/h2-14H,15-16H2,1H3,(H,24,25).
What are the key properties of 4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid?
4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid has a molecular weight of 395.48 g/mol, XLogP of 4.12, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[benzyl-[(4-methoxyphenyl)methyl]sulfinamoyl]benzoic acid is sourced from PubChem (CID 143767179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).