N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide

C15H16N4O4S — CID 10712709

IUPACN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
SMILESCc1cc(Oc2cccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H16N4O4S/c1-9-6-12(23-10-4-3-5-18-8-10)13(24(2,21)22)7-11(9)14(20)19-15(16)17/h3-8H,1-2H3,(H4,16,17,19,20)
InChIKeyBTQFTNIXSFNBGZ-UHFFFAOYSA-N
MW348.38 g/mol
LogP1.00
Rot. Bonds4

About N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide

N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide (PubChem CID 10712709) has the molecular formula C15H16N4O4S and a molecular weight of 348.38 g/mol. Its IUPAC name is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
PubChem CID10712709
Molecular FormulaC15H16N4O4S
Molecular Weight348.38 g/mol
Exact Mass348.09
IUPAC NameN-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
SMILESCc1cc(Oc2cccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H16N4O4S/c1-9-6-12(23-10-4-3-5-18-8-10)13(24(2,21)22)7-11(9)14(20)19-15(16)17/h3-8H,1-2H3,(H4,16,17,19,20)
InChIKeyBTQFTNIXSFNBGZ-UHFFFAOYSA-N
XLogP1.00
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.38
LogP ≤ 51.00
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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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The IUPAC name of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide (CID 10712709) is N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The canonical SMILES for N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide is Cc1cc(Oc2cccnc2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The InChIKey is BTQFTNIXSFNBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O4S/c1-9-6-12(23-10-4-3-5-18-8-10)13(24(2,21)22)7-11(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-3-yloxybenzamide?
N-(diaminomethylidene)-2-methyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide has a molecular weight of 348.38 g/mol, XLogP of 1.00, 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-3-yloxybenzamide is sourced from PubChem (CID 10712709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).