3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine

C21H21N3O4S — CID 175370271

IUPAC3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine
SMILESCOc1ccc(C(=O)NCc2cccnc2)cc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C21H21N3O4S/c1-15-5-8-18(9-6-15)24(29(26)27)19-12-17(7-10-20(19)28-2)21(25)23-14-16-4-3-11-22-13-16/h3-13H,14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyQRUFOFYRACFLSO-UHFFFAOYSA-N
MW411.48 g/mol
LogP3.60
Rot. Bonds7

About 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine

3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine (PubChem CID 175370271) has the molecular formula C21H21N3O4S and a molecular weight of 411.48 g/mol. Its IUPAC name is 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine.

Molecular Properties

Compound Name3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine
PubChem CID175370271
Molecular FormulaC21H21N3O4S
Molecular Weight411.48 g/mol
Exact Mass411.13
IUPAC Name3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine
SMILESCOc1ccc(C(=O)NCc2cccnc2)cc1N(c1ccc(C)cc1)S(=O)O
InChIInChI=1S/C21H21N3O4S/c1-15-5-8-18(9-6-15)24(29(26)27)19-12-17(7-10-20(19)28-2)21(25)23-14-16-4-3-11-22-13-16/h3-13H,14H2,1-2H3,(H,23,25)(H,26,27)
InChIKeyQRUFOFYRACFLSO-UHFFFAOYSA-N
XLogP3.60
TPSA91.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.48
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
CID 175218398
2-methoxy-5-(pyridin-3-ylmethylcarbamoyl)benzoyl chloride
CID 71429785
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine
CID 175220877
3-methoxy-4-prop-2-enoxy-N-(pyridin-3-ylmethyl)benzamide
CID 24538483
3-[[[4-methyl-3-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine
CID 175220185
4-methoxy-3-methyl-N-[2-(pyridin-3-ylmethylcarbamoyl)phenyl]benzamide
CID 100500766
1-(2-methoxy-5-methylphenyl)-3-(pyridin-3-ylmethyl)urea
CID 3797502
4-methoxy-N,N-dimethyl-3-(pyridin-3-ylmethylcarbamoylamino)benzamide
CID 60543450
2-[(3,4-dimethoxyphenyl)methylamino]-N-(pyridin-3-ylmethyl)pyrimidine-5-carboxamide
CID 109258829
N-[(3,4-dimethoxyphenyl)methyl]-6-(pyridin-3-ylmethylamino)pyridine-3-carboxamide
CID 109157851
3-N-(5-chloro-2-methoxyphenyl)-1-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109055121

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine?
The IUPAC name of 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine (CID 175370271) is 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine.
What is the SMILES notation for 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine?
The canonical SMILES for 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine is COc1ccc(C(=O)NCc2cccnc2)cc1N(c1ccc(C)cc1)S(=O)O.
What is the InChIKey of 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine?
The InChIKey is QRUFOFYRACFLSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O4S/c1-15-5-8-18(9-6-15)24(29(26)27)19-12-17(7-10-20(19)28-2)21(25)23-14-16-4-3-11-22-13-16/h3-13H,14H2,1-2H3,(H,23,25)(H,26,27).
What are the key properties of 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine?
3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine has a molecular weight of 411.48 g/mol, XLogP of 3.60, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine is sourced from PubChem (CID 175370271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).