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

C16H18N4O4S — CID 10546573

IUPACN-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
SMILESCc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(Oc2cccnc2)c1C
InChIInChI=1S/C16H18N4O4S/c1-9-10(2)14(24-11-5-4-6-19-8-11)13(25(3,22)23)7-12(9)15(21)20-16(17)18/h4-8H,1-3H3,(H4,17,18,20,21)
InChIKeyZLIBTGHYINVXOH-UHFFFAOYSA-N
MW362.41 g/mol
LogP1.31
Rot. Bonds4

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

N-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide (PubChem CID 10546573) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is N-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
PubChem CID10546573
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC NameN-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide
SMILESCc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(Oc2cccnc2)c1C
InChIInChI=1S/C16H18N4O4S/c1-9-10(2)14(24-11-5-4-6-19-8-11)13(25(3,22)23)7-12(9)15(21)20-16(17)18/h4-8H,1-3H3,(H4,17,18,20,21)
InChIKeyZLIBTGHYINVXOH-UHFFFAOYSA-N
XLogP1.31
TPSA137.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.31
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)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The IUPAC name of N-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide (CID 10546573) is N-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide.
What is the SMILES notation for N-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The canonical SMILES for N-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide is Cc1c(C(=O)N=C(N)N)cc(S(C)(=O)=O)c(Oc2cccnc2)c1C.
What is the InChIKey of N-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide?
The InChIKey is ZLIBTGHYINVXOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-9-10(2)14(24-11-5-4-6-19-8-11)13(25(3,22)23)7-12(9)15(21)20-16(17)18/h4-8H,1-3H3,(H4,17,18,20,21).
What are the key properties of N-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide?
N-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide has a molecular weight of 362.41 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-2,3-dimethyl-5-methylsulfonyl-4-pyridin-3-yloxybenzamide is sourced from PubChem (CID 10546573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).