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

C21H20N3O3S- — CID 175218398

IUPAC3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
SMILESCc1ccc(N(c2cc(C(=O)NCc3cccnc3)ccc2C)S(=O)[O-])cc1
InChIInChI=1S/C21H21N3O3S/c1-15-5-9-19(10-6-15)24(28(26)27)20-12-18(8-7-16(20)2)21(25)23-14-17-4-3-11-22-13-17/h3-13H,14H2,1-2H3,(H,23,25)(H,26,27)/p-1
InChIKeyZKQCQKPTVQWVOS-UHFFFAOYSA-M
MW394.48 g/mol
LogP3.56
Rot. Bonds6

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

3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine (PubChem CID 175218398) has the molecular formula C21H20N3O3S- and a molecular weight of 394.48 g/mol. Its IUPAC name is 3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine.

Molecular Properties

Compound Name3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
PubChem CID175218398
Molecular FormulaC21H20N3O3S-
Molecular Weight394.48 g/mol
Exact Mass394.12
IUPAC Name3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine
SMILESCc1ccc(N(c2cc(C(=O)NCc3cccnc3)ccc2C)S(=O)[O-])cc1
InChIInChI=1S/C21H21N3O3S/c1-15-5-9-19(10-6-15)24(28(26)27)20-12-18(8-7-16(20)2)21(25)23-14-17-4-3-11-22-13-17/h3-13H,14H2,1-2H3,(H,23,25)(H,26,27)/p-1
InChIKeyZKQCQKPTVQWVOS-UHFFFAOYSA-M
XLogP3.56
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.56
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-[N-sulfinato-4-(trifluoromethyl)anilino]benzoyl]amino]methyl]pyridine
CID 175220185
3-[[[3-(2,4-dimethyl-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]pyridine
CID 175220877
3-[[[4-methoxy-3-(4-methyl-N-sulfinoanilino)benzoyl]amino]methyl]pyridine
CID 175370271
1,3-dimethyl-4-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyrazole
CID 175039726
1-methyl-4-[2-[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]ethyl]pyrazole
CID 175034715
1-N-[(4-methylphenyl)methyl]-3-N-(pyridin-3-ylmethyl)benzene-1,3-dicarboxamide
CID 109054359
4-[[[4-fluoro-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]-1-methylpyrazole
CID 175038970
4-[[[3-(4-cyano-N-sulfinatoanilino)-4-methylbenzoyl]amino]methyl]-1-methylpyrazole
CID 175036212
4-methyl-3-[(4-methylphenyl)sulfanylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 139390916
4-[(4-methylphenyl)sulfonylmethyl]-N-(pyridin-3-ylmethyl)benzamide
CID 87000480
4-[4-[2-hydroxyethyl(propanoyl)amino]phenyl]-N-(pyridin-3-ylmethyl)benzamide
CID 147449748
2-methyl-5-(4-methylphenyl)-N-(pyridin-3-ylmethyl)furan-3-carboxamide
CID 17015882

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine?
The IUPAC name of 3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine (CID 175218398) is 3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine.
What is the SMILES notation for 3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine?
The canonical SMILES for 3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine is Cc1ccc(N(c2cc(C(=O)NCc3cccnc3)ccc2C)S(=O)[O-])cc1.
What is the InChIKey of 3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine?
The InChIKey is ZKQCQKPTVQWVOS-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H21N3O3S/c1-15-5-9-19(10-6-15)24(28(26)27)20-12-18(8-7-16(20)2)21(25)23-14-17-4-3-11-22-13-17/h3-13H,14H2,1-2H3,(H,23,25)(H,26,27)/p-1.
What are the key properties of 3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine?
3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine has a molecular weight of 394.48 g/mol, XLogP of 3.56, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-methyl-3-(4-methyl-N-sulfinatoanilino)benzoyl]amino]methyl]pyridine is sourced from PubChem (CID 175218398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).