4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

C15H21N3O4S2 — CID 18927207

IUPAC4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(S(=O)C2CCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H21N3O4S2/c1-9-7-12(23(20)10-5-3-4-6-10)13(24(2,21)22)8-11(9)14(19)18-15(16)17/h7-8,10H,3-6H2,1-2H3,(H4,16,17,18,19)
InChIKeyMLGCOCADXYKDSN-UHFFFAOYSA-N
MW371.48 g/mol
LogP0.86
Rot. Bonds4

About 4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide

4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (PubChem CID 18927207) has the molecular formula C15H21N3O4S2 and a molecular weight of 371.48 g/mol. Its IUPAC name is 4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.

Molecular Properties

Compound Name4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
PubChem CID18927207
Molecular FormulaC15H21N3O4S2
Molecular Weight371.48 g/mol
Exact Mass371.10
IUPAC Name4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide
SMILESCc1cc(S(=O)C2CCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N
InChIInChI=1S/C15H21N3O4S2/c1-9-7-12(23(20)10-5-3-4-6-10)13(24(2,21)22)8-11(9)14(19)18-15(16)17/h7-8,10H,3-6H2,1-2H3,(H4,16,17,18,19)
InChIKeyMLGCOCADXYKDSN-UHFFFAOYSA-N
XLogP0.86
TPSA132.68 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.48
LogP ≤ 50.86
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-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The IUPAC name of 4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide (CID 18927207) is 4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide.
What is the SMILES notation for 4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The canonical SMILES for 4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is Cc1cc(S(=O)C2CCCC2)c(S(C)(=O)=O)cc1C(=O)N=C(N)N.
What is the InChIKey of 4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
The InChIKey is MLGCOCADXYKDSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S2/c1-9-7-12(23(20)10-5-3-4-6-10)13(24(2,21)22)8-11(9)14(19)18-15(16)17/h7-8,10H,3-6H2,1-2H3,(H4,16,17,18,19).
What are the key properties of 4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide?
4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide has a molecular weight of 371.48 g/mol, XLogP of 0.86, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentylsulfinyl-N-(diaminomethylidene)-2-methyl-5-methylsulfonylbenzamide is sourced from PubChem (CID 18927207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).