4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide

C12H18N4O4S2 — CID 19096033

IUPAC4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide
SMILESCCCCS(=O)c1ccc(C(=O)N=C(N)N)cc1S(N)(=O)=O
InChIInChI=1S/C12H18N4O4S2/c1-2-3-6-21(18)9-5-4-8(11(17)16-12(13)14)7-10(9)22(15,19)20/h4-5,7H,2-3,6H2,1H3,(H2,15,19,20)(H4,13,14,16,17)
InChIKeyZZPHRFWDYPQYOB-UHFFFAOYSA-N
MW346.43 g/mol
LogP-0.34
Rot. Bonds6

About 4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide

4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide (PubChem CID 19096033) has the molecular formula C12H18N4O4S2 and a molecular weight of 346.43 g/mol. Its IUPAC name is 4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide.

Molecular Properties

Compound Name4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide
PubChem CID19096033
Molecular FormulaC12H18N4O4S2
Molecular Weight346.43 g/mol
Exact Mass346.08
IUPAC Name4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide
SMILESCCCCS(=O)c1ccc(C(=O)N=C(N)N)cc1S(N)(=O)=O
InChIInChI=1S/C12H18N4O4S2/c1-2-3-6-21(18)9-5-4-8(11(17)16-12(13)14)7-10(9)22(15,19)20/h4-5,7H,2-3,6H2,1H3,(H2,15,19,20)(H4,13,14,16,17)
InChIKeyZZPHRFWDYPQYOB-UHFFFAOYSA-N
XLogP-0.34
TPSA158.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 5-0.34
H-Bond Donors ≤ 53
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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Related Compounds

4-butylsulfinyl-N-(diaminomethylidene)-3-methylsulfonylbenzamide;hydrochloride
CID 23359303
4-chloro-N-(diaminomethylidene)-3-sulfamoylbenzamide;hydrochloride
CID 19096090
N-(diaminomethylidene)-4-hydroxy-3-methylsulfonylbenzamide
CID 23359361
4-[(E)-but-1-enyl]-N-(diaminomethylidene)-3-methylsulfonylbenzamide
CID 19688208
N-(diaminomethylidene)-4-methyl-3-methylsulfonylbenzamide
CID 19096138
N-(diaminomethylidene)-2-ethyl-4-propyl-5-sulfamoylbenzamide
CID 18937160
3-butylsulfinyl-4-fluorobenzoic acid
CID 80558161
2-butylsulfinylphenol
CID 588406
4-butylsulfinyl-2-(furan-2-ylmethylamino)-5-sulfamoylbenzenesulfonic acid
CID 13045659
N-(diaminomethylidene)-4-[[(2R)-2-hydroxypropyl]amino]-3-methylsulfonylbenzamide
CID 22877127
N-(diaminomethylidene)-4-(2-methylpropoxy)-3-methylsulfonylbenzamide
CID 19096152
N-(diaminomethylidene)-2-ethyl-4-ethylsulfinyl-5-methylsulfonylbenzamide
CID 18927375

Frequently Asked Questions

What is the IUPAC name of 4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide?
The IUPAC name of 4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide (CID 19096033) is 4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide.
What is the SMILES notation for 4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide?
The canonical SMILES for 4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide is CCCCS(=O)c1ccc(C(=O)N=C(N)N)cc1S(N)(=O)=O.
What is the InChIKey of 4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide?
The InChIKey is ZZPHRFWDYPQYOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4S2/c1-2-3-6-21(18)9-5-4-8(11(17)16-12(13)14)7-10(9)22(15,19)20/h4-5,7H,2-3,6H2,1H3,(H2,15,19,20)(H4,13,14,16,17).
What are the key properties of 4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide?
4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide has a molecular weight of 346.43 g/mol, XLogP of -0.34, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butylsulfinyl-N-(diaminomethylidene)-3-sulfamoylbenzamide is sourced from PubChem (CID 19096033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).