N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide

C11H13N3O3S — CID 69345841

IUPACN-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide
SMILESC=CCS(=O)(=O)c1cccc(C(=O)N=C(N)N)c1
InChIInChI=1S/C11H13N3O3S/c1-2-6-18(16,17)9-5-3-4-8(7-9)10(15)14-11(12)13/h2-5,7H,1,6H2,(H4,12,13,14,15)
InChIKeyBKCLGRJLNUNHAQ-UHFFFAOYSA-N
MW267.31 g/mol
LogP0.06
Rot. Bonds4

About N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide

N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide (PubChem CID 69345841) has the molecular formula C11H13N3O3S and a molecular weight of 267.31 g/mol. Its IUPAC name is N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide
PubChem CID69345841
Molecular FormulaC11H13N3O3S
Molecular Weight267.31 g/mol
Exact Mass267.07
IUPAC NameN-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide
SMILESC=CCS(=O)(=O)c1cccc(C(=O)N=C(N)N)c1
InChIInChI=1S/C11H13N3O3S/c1-2-6-18(16,17)9-5-3-4-8(7-9)10(15)14-11(12)13/h2-5,7H,1,6H2,(H4,12,13,14,15)
InChIKeyBKCLGRJLNUNHAQ-UHFFFAOYSA-N
XLogP0.06
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.31
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide (CID 69345841) is N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide is C=CCS(=O)(=O)c1cccc(C(=O)N=C(N)N)c1.
What is the InChIKey of N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide?
The InChIKey is BKCLGRJLNUNHAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3S/c1-2-6-18(16,17)9-5-3-4-8(7-9)10(15)14-11(12)13/h2-5,7H,1,6H2,(H4,12,13,14,15).
What are the key properties of N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide?
N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide has a molecular weight of 267.31 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-3-prop-2-enylsulfonylbenzamide is sourced from PubChem (CID 69345841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).