[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid

C21H19N3O4S — CID 174551507

IUPAC[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid
SMILESCc1ccc(NC(=O)c2cccc(CS(=O)O)c2)cc1C(=O)Nc1cccnc1
InChIInChI=1S/C21H19N3O4S/c1-14-7-8-17(11-19(14)21(26)24-18-6-3-9-22-12-18)23-20(25)16-5-2-4-15(10-16)13-29(27)28/h2-12H,13H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyCMSXLXZMFUQLOZ-UHFFFAOYSA-N
MW409.47 g/mol
LogP3.62
Rot. Bonds6

About [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid

[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid (PubChem CID 174551507) has the molecular formula C21H19N3O4S and a molecular weight of 409.47 g/mol. Its IUPAC name is [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid.

Molecular Properties

Compound Name[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid
PubChem CID174551507
Molecular FormulaC21H19N3O4S
Molecular Weight409.47 g/mol
Exact Mass409.11
IUPAC Name[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid
SMILESCc1ccc(NC(=O)c2cccc(CS(=O)O)c2)cc1C(=O)Nc1cccnc1
InChIInChI=1S/C21H19N3O4S/c1-14-7-8-17(11-19(14)21(26)24-18-6-3-9-22-12-18)23-20(25)16-5-2-4-15(10-16)13-29(27)28/h2-12H,13H2,1H3,(H,23,25)(H,24,26)(H,27,28)
InChIKeyCMSXLXZMFUQLOZ-UHFFFAOYSA-N
XLogP3.62
TPSA108.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.47
LogP ≤ 53.62
H-Bond Donors ≤ 53
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-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate
CID 174551506
5-[(3-iodobenzoyl)amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68848540
5-[[3-(azetidin-1-ylsulfonyl)benzoyl]amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68848168
5-[(4-ethoxybenzoyl)amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68847824
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
2-chloro-5-[[3-(dimethylamino)benzoyl]amino]-N-pyridin-3-ylbenzamide
CID 44561878
2-chloro-5-[(3,5-dimethylbenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 44561916
ethane;3-methyl-N-pyridin-3-ylbenzamide
CID 145409327
3,5-dimethyl-N-[[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]benzamide
CID 50914021
5-[(3-bromobenzoyl)amino]-2-fluoro-N-pyridin-3-ylbenzamide
CID 68847958
2-chloro-5-[(3,5-dichlorobenzoyl)amino]-N-pyridin-3-ylbenzamide
CID 44561918
2-tert-butyl-5-methyl-N-[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]pyrazole-3-carboxamide
CID 68846434

Frequently Asked Questions

What is the IUPAC name of [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid?
The IUPAC name of [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid (CID 174551507) is [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid.
What is the SMILES notation for [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid?
The canonical SMILES for [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid is Cc1ccc(NC(=O)c2cccc(CS(=O)O)c2)cc1C(=O)Nc1cccnc1.
What is the InChIKey of [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid?
The InChIKey is CMSXLXZMFUQLOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4S/c1-14-7-8-17(11-19(14)21(26)24-18-6-3-9-22-12-18)23-20(25)16-5-2-4-15(10-16)13-29(27)28/h2-12H,13H2,1H3,(H,23,25)(H,24,26)(H,27,28).
What are the key properties of [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid?
[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid has a molecular weight of 409.47 g/mol, XLogP of 3.62, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinic acid is sourced from PubChem (CID 174551507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).