N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide

C15H16N4O3S2 — CID 21467691

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide
SMILESCc1cc(Sc2ccccn2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H16N4O3S2/c1-9-7-11(23-13-5-3-4-6-18-13)12(24(2,21)22)8-10(9)14(20)19-15(16)17/h3-8H,1-2H3,(H4,16,17,19,20)
InChIKeySFPXFFVPTNRAQF-UHFFFAOYSA-N
MW364.45 g/mol
LogP1.36
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide (PubChem CID 21467691) has the molecular formula C15H16N4O3S2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide
PubChem CID21467691
Molecular FormulaC15H16N4O3S2
Molecular Weight364.45 g/mol
Exact Mass364.07
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide
SMILESCc1cc(Sc2ccccn2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H16N4O3S2/c1-9-7-11(23-13-5-3-4-6-18-13)12(24(2,21)22)8-10(9)14(20)19-15(16)17/h3-8H,1-2H3,(H4,16,17,19,20)
InChIKeySFPXFFVPTNRAQF-UHFFFAOYSA-N
XLogP1.36
TPSA128.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

N-(diaminomethylidene)-4-(2,4-dimethylphenyl)sulfanyl-2-methyl-5-methylsulfonylbenzamide
CID 18927146
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)benzamide
CID 10740684
4-chloro-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 10517570
N-(diaminomethylidene)-4-(2,4-dimethylphenyl)-2-methyl-5-methylsulfonylbenzamide
CID 18976394
2-methyl-5-methylsulfonyl-4-pyridin-4-ylsulfanylbenzamide
CID 140971858
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-prop-1-en-2-ylbenzamide
CID 19688141
N-(diaminomethylidene)-2-methyl-4-(4-methylphenyl)-5-methylsulfonylbenzamide;hydrochloride
CID 172812581
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-propylbenzamide
CID 10613953
4-cyclopropyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18936996
4-cyano-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide;hydrochloride
CID 67741587
4-(4-bromophenyl)sulfonyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
CID 18927176
N-(diaminomethylidene)-2-ethyl-5-methylsulfonyl-4-[2-(trifluoromethyl)phenyl]sulfanylbenzamide
CID 18927368

Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide (CID 21467691) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide is Cc1cc(Sc2ccccn2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide?
The InChIKey is SFPXFFVPTNRAQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3S2/c1-9-7-11(23-13-5-3-4-6-18-13)12(24(2,21)22)8-10(9)14(20)19-15(16)17/h3-8H,1-2H3,(H4,16,17,19,20).
What are the key properties of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide has a molecular weight of 364.45 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-2-ylsulfanylbenzamide is sourced from PubChem (CID 21467691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).