(Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium

C15H17N4O3S+ — CID 11864095

IUPAC(Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=[NH+]\N=C(N)N)cc1
InChIInChI=1S/C15H16N4O3S/c1-11-6-8-13(9-7-11)23(20,21)22-14-5-3-2-4-12(14)10-18-19-15(16)17/h2-10H,1H3,(H4,16,17,19)/p+1/b18-10-
InChIKeyKCHFGJOXPLWNIY-ZDLGFXPLSA-O
MW333.39 g/mol
LogP-0.55
Rot. Bonds5

About (Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium

(Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium (PubChem CID 11864095) has the molecular formula C15H17N4O3S+ and a molecular weight of 333.39 g/mol. Its IUPAC name is (Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium.

Molecular Properties

Compound Name(Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium
PubChem CID11864095
Molecular FormulaC15H17N4O3S+
Molecular Weight333.39 g/mol
Exact Mass333.10
IUPAC Name(Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium
SMILESCc1ccc(S(=O)(=O)Oc2ccccc2/C=[NH+]\N=C(N)N)cc1
InChIInChI=1S/C15H16N4O3S/c1-11-6-8-13(9-7-11)23(20,21)22-14-5-3-2-4-12(14)10-18-19-15(16)17/h2-10H,1H3,(H4,16,17,19)/p+1/b18-10-
InChIKeyKCHFGJOXPLWNIY-ZDLGFXPLSA-O
XLogP-0.55
TPSA121.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 5-0.55
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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Related Compounds

[2-[(dimethylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 78614107
[2-[(E)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 162787088
[2-[(Z)-[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 6513197
[2-[(2-amino-4-oxo-1,3-thiazol-5-ylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 2885442
(diaminomethylideneamino)-[(4-methylphenyl)methylidene]azanium
CID 172510521
[2-[[(2-methoxy-4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzenesulfonate
CID 4689254
(6-methoxy-7-oxocyclohepta-1,3,5-trien-1-yl) 4-methylbenzenesulfonate
CID 101078205
[2-[3-methyl-2-[2-(4-methylphenyl)sulfonyloxyphenyl]phenyl]phenyl] 4-methylbenzenesulfonate
CID 22572312
[2-[(carbamoylhydrazinylidene)methyl]phenyl] 4-nitrobenzenesulfonate
CID 2267655
(2-formylphenyl) 4-fluorobenzenesulfonate
CID 14188802
[2-[(Z)-(1H-benzimidazol-2-ylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 94844792
[2-[(E)-hydrazinylidenemethyl]phenyl] 4-(trifluoromethyl)benzenesulfonate
CID 22185544

Frequently Asked Questions

What is the IUPAC name of (Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium?
The IUPAC name of (Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium (CID 11864095) is (Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium.
What is the SMILES notation for (Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium?
The canonical SMILES for (Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium is Cc1ccc(S(=O)(=O)Oc2ccccc2/C=[NH+]\N=C(N)N)cc1.
What is the InChIKey of (Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium?
The InChIKey is KCHFGJOXPLWNIY-ZDLGFXPLSA-O. The full InChI is InChI=1S/C15H16N4O3S/c1-11-6-8-13(9-7-11)23(20,21)22-14-5-3-2-4-12(14)10-18-19-15(16)17/h2-10H,1H3,(H4,16,17,19)/p+1/b18-10-.
What are the key properties of (Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium?
(Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium has a molecular weight of 333.39 g/mol, XLogP of -0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-(diaminomethylideneamino)-[[2-(4-methylphenyl)sulfonyloxyphenyl]methylidene]azanium is sourced from PubChem (CID 11864095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).