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

C21H18N3O4S- — CID 174551506

IUPAC[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate
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)/p-1
InChIKeyCMSXLXZMFUQLOZ-UHFFFAOYSA-M
MW408.46 g/mol
LogP3.27
Rot. Bonds6

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

[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate (PubChem CID 174551506) has the molecular formula C21H18N3O4S- and a molecular weight of 408.46 g/mol. Its IUPAC name is [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate.

Molecular Properties

Compound Name[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate
PubChem CID174551506
Molecular FormulaC21H18N3O4S-
Molecular Weight408.46 g/mol
Exact Mass408.10
IUPAC Name[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate
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)/p-1
InChIKeyCMSXLXZMFUQLOZ-UHFFFAOYSA-M
XLogP3.27
TPSA111.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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]methanesulfinic acid
CID 174551507
5-[(3-iodobenzoyl)amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68848540
5-[(4-ethoxybenzoyl)amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68847824
5-[[3-(azetidin-1-ylsulfonyl)benzoyl]amino]-2-methyl-N-pyridin-3-ylbenzamide
CID 68848168
1-N,3-N-dipyridin-3-ylbenzene-1,3-dicarboxamide
CID 679756
ethane;3-methyl-N-pyridin-3-ylbenzamide
CID 145409327
3,5-dimethyl-N-[[3-(pyridin-3-ylcarbamoyl)phenyl]methyl]benzamide
CID 50914021
3-[(4-nitrophenyl)methyl]-N-pyridin-3-ylbenzamide
CID 70867896
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
5-(diethylsulfamoyl)-2-methyl-N-pyridin-3-ylbenzamide
CID 2993264
5-[(3-bromobenzoyl)amino]-2-fluoro-N-pyridin-3-ylbenzamide
CID 68847958

Frequently Asked Questions

What is the IUPAC name of [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate?
The IUPAC name of [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate (CID 174551506) is [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate.
What is the SMILES notation for [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate?
The canonical SMILES for [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate 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]methanesulfinate?
The InChIKey is CMSXLXZMFUQLOZ-UHFFFAOYSA-M. 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)/p-1.
What are the key properties of [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate?
[3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate has a molecular weight of 408.46 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[4-methyl-3-(pyridin-3-ylcarbamoyl)phenyl]carbamoyl]phenyl]methanesulfinate is sourced from PubChem (CID 174551506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).