4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide

C15H14ClN3O3S2 — CID 19096157

IUPAC4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Sc1ccccc1Cl
InChIInChI=1S/C15H14ClN3O3S2/c1-24(21,22)13-8-9(14(20)19-15(17)18)6-7-12(13)23-11-5-3-2-4-10(11)16/h2-8H,1H3,(H4,17,18,19,20)
InChIKeyRTANVANTMJDAFY-UHFFFAOYSA-N
MW383.88 g/mol
LogP2.31
Rot. Bonds4

About 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide

4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide (PubChem CID 19096157) has the molecular formula C15H14ClN3O3S2 and a molecular weight of 383.88 g/mol. Its IUPAC name is 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide
PubChem CID19096157
Molecular FormulaC15H14ClN3O3S2
Molecular Weight383.88 g/mol
Exact Mass383.02
IUPAC Name4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide
SMILESCS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Sc1ccccc1Cl
InChIInChI=1S/C15H14ClN3O3S2/c1-24(21,22)13-8-9(14(20)19-15(17)18)6-7-12(13)23-11-5-3-2-4-10(11)16/h2-8H,1H3,(H4,17,18,19,20)
InChIKeyRTANVANTMJDAFY-UHFFFAOYSA-N
XLogP2.31
TPSA115.61 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.88
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The IUPAC name of 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide (CID 19096157) is 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide.
What is the SMILES notation for 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The canonical SMILES for 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide is CS(=O)(=O)c1cc(C(=O)N=C(N)N)ccc1Sc1ccccc1Cl.
What is the InChIKey of 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
The InChIKey is RTANVANTMJDAFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN3O3S2/c1-24(21,22)13-8-9(14(20)19-15(17)18)6-7-12(13)23-11-5-3-2-4-10(11)16/h2-8H,1H3,(H4,17,18,19,20).
What are the key properties of 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide?
4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide has a molecular weight of 383.88 g/mol, XLogP of 2.31, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-chlorophenyl)sulfanyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide is sourced from PubChem (CID 19096157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).