2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide

C14H14N2O3S2 — CID 140971858

IUPAC2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide
SMILESCc1cc(Sc2ccncc2)c(S(C)(=O)=O)cc1C(N)=O
InChIInChI=1S/C14H14N2O3S2/c1-9-7-12(20-10-3-5-16-6-4-10)13(21(2,18)19)8-11(9)14(15)17/h3-8H,1-2H3,(H2,15,17)
InChIKeyUOHQSSZMVCGGIL-UHFFFAOYSA-N
MW322.41 g/mol
LogP2.04
Rot. Bonds4

About 2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide

2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide (PubChem CID 140971858) has the molecular formula C14H14N2O3S2 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide.

Molecular Properties

Compound Name2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide
PubChem CID140971858
Molecular FormulaC14H14N2O3S2
Molecular Weight322.41 g/mol
Exact Mass322.04
IUPAC Name2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide
SMILESCc1cc(Sc2ccncc2)c(S(C)(=O)=O)cc1C(N)=O
InChIInChI=1S/C14H14N2O3S2/c1-9-7-12(20-10-3-5-16-6-4-10)13(21(2,18)19)8-11(9)14(15)17/h3-8H,1-2H3,(H2,15,17)
InChIKeyUOHQSSZMVCGGIL-UHFFFAOYSA-N
XLogP2.04
TPSA90.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide
CID 21467691
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
CID 18927146
2-methyl-5-methylsulfonyl-4-(pyridin-4-ylamino)benzoyl chloride
CID 18930201
3-tert-butyl-2-hydroxy-6-methyl-5-pyridin-4-ylsulfanylbenzoic acid
CID 11962474
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfanylbenzamide;N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-[3-(trifluoromethyl)phenyl]sulfonylbenzamide
CID 159850498
6-methyl-4-pyridin-4-ylsulfanylpyridine-3-carboxylic acid
CID 81237651
4-fluoro-2,5-dimethylbenzamide
CID 119025196
2-methyl-1-propan-2-yl-5-pyridin-4-ylpyrrole-3-carboxamide
CID 91672285
4,6-dipyridin-4-ylbenzene-1,3-dicarboxamide
CID 159949723
2-methyl-5-(4-methylsulfonylphenyl)benzamide
CID 142718216
2-chloro-5-methyl-4-pyridin-4-ylsulfanylaniline
CID 115555612
ethyl 2-amino-3-pyridin-4-ylsulfanylbenzoate
CID 115547690

Frequently Asked Questions

What is the IUPAC name of 2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide?
The IUPAC name of 2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide (CID 140971858) is 2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide.
What is the SMILES notation for 2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide?
The canonical SMILES for 2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide is Cc1cc(Sc2ccncc2)c(S(C)(=O)=O)cc1C(N)=O.
What is the InChIKey of 2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide?
The InChIKey is UOHQSSZMVCGGIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O3S2/c1-9-7-12(20-10-3-5-16-6-4-10)13(21(2,18)19)8-11(9)14(15)17/h3-8H,1-2H3,(H2,15,17).
What are the key properties of 2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide?
2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide has a molecular weight of 322.41 g/mol, XLogP of 2.04, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide is sourced from PubChem (CID 140971858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).