N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide

C16H17N3O3S — CID 10830348

IUPACN-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide
SMILESCc1ccc(-c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H17N3O3S/c1-10-3-5-11(6-4-10)13-8-7-12(15(20)19-16(17)18)9-14(13)23(2,21)22/h3-9H,1-2H3,(H4,17,18,19,20)
InChIKeyAJDPCUQFSTUWAM-UHFFFAOYSA-N
MW331.40 g/mol
LogP1.48
Rot. Bonds3

About N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide

N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide (PubChem CID 10830348) has the molecular formula C16H17N3O3S and a molecular weight of 331.40 g/mol. Its IUPAC name is N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide
PubChem CID10830348
Molecular FormulaC16H17N3O3S
Molecular Weight331.40 g/mol
Exact Mass331.10
IUPAC NameN-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide
SMILESCc1ccc(-c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1
InChIInChI=1S/C16H17N3O3S/c1-10-3-5-11(6-4-10)13-8-7-12(15(20)19-16(17)18)9-14(13)23(2,21)22/h3-9H,1-2H3,(H4,17,18,19,20)
InChIKeyAJDPCUQFSTUWAM-UHFFFAOYSA-N
XLogP1.48
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.40
LogP ≤ 51.48
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'}

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Frequently Asked Questions

What is the IUPAC name of N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide?
The IUPAC name of N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide (CID 10830348) is N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide.
What is the SMILES notation for N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide?
The canonical SMILES for N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide is Cc1ccc(-c2ccc(C(=O)N=C(N)N)cc2S(C)(=O)=O)cc1.
What is the InChIKey of N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide?
The InChIKey is AJDPCUQFSTUWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3O3S/c1-10-3-5-11(6-4-10)13-8-7-12(15(20)19-16(17)18)9-14(13)23(2,21)22/h3-9H,1-2H3,(H4,17,18,19,20).
What are the key properties of N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide?
N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide has a molecular weight of 331.40 g/mol, XLogP of 1.48, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(diaminomethylidene)-4-(4-methylphenyl)-3-methylsulfonylbenzamide is sourced from PubChem (CID 10830348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).