3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine

C22H22N3O3S- — CID 175220877

IUPAC3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine
SMILESCc1ccc(N(c2cc(C(=O)NCc3cccnc3)ccc2C)S(=O)[O-])c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-15-6-9-20(17(3)11-15)25(29(27)28)21-12-19(8-7-16(21)2)22(26)24-14-18-5-4-10-23-13-18/h4-13H,14H2,1-3H3,(H,24,26)(H,27,28)/p-1
InChIKeyISAIEYWQJBQBIU-UHFFFAOYSA-M
MW408.50 g/mol
LogP3.87
Rot. Bonds6

About 3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine

3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine (PubChem CID 175220877) has the molecular formula C22H22N3O3S- and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine.

Molecular Properties

Compound Name3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine
PubChem CID175220877
Molecular FormulaC22H22N3O3S-
Molecular Weight408.50 g/mol
Exact Mass408.14
IUPAC Name3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine
SMILESCc1ccc(N(c2cc(C(=O)NCc3cccnc3)ccc2C)S(=O)[O-])c(C)c1
InChIInChI=1S/C22H23N3O3S/c1-15-6-9-20(17(3)11-15)25(29(27)28)21-12-19(8-7-16(21)2)22(26)24-14-18-5-4-10-23-13-18/h4-13H,14H2,1-3H3,(H,24,26)(H,27,28)/p-1
InChIKeyISAIEYWQJBQBIU-UHFFFAOYSA-M
XLogP3.87
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
CID 175218398
3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine
CID 175220185
3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine
CID 175370271
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390916
[4-(pyridin-3-ylmethylcarbamoyl)phenyl] 2,5-dimethylbenzenesulfonate
CID 35511674
3-N-(pyridin-3-ylmethyl)-5-N-(2,4,6-trimethylphenyl)pyridine-3,5-dicarboxamide
CID 109106036
4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036212
2-methoxy-5-(pyridin-3-ylmethylcarbamoyl)benzoyl chloride
CID 71429785
4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 87000480
4-N-[(3-methylphenyl)methyl]-2-N-(pyridin-3-ylmethyl)pyridine-2,4-dicarboxamide
CID 109085686
2-fluoro-5-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 62509197

Frequently Asked Questions

What is the IUPAC name of 3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine?
The IUPAC name of 3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine (CID 175220877) is 3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine.
What is the SMILES notation for 3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine?
The canonical SMILES for 3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine is Cc1ccc(N(c2cc(C(=O)NCc3cccnc3)ccc2C)S(=O)[O-])c(C)c1.
What is the InChIKey of 3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine?
The InChIKey is ISAIEYWQJBQBIU-UHFFFAOYSA-M. The full InChI is InChI=1S/C22H23N3O3S/c1-15-6-9-20(17(3)11-15)25(29(27)28)21-12-19(8-7-16(21)2)22(26)24-14-18-5-4-10-23-13-18/h4-13H,14H2,1-3H3,(H,24,26)(H,27,28)/p-1.
What are the key properties of 3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine?
3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine has a molecular weight of 408.50 g/mol, XLogP of 3.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine is sourced from PubChem (CID 175220877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).