[(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate

C14H16N4O3S — CID 173143427

IUPAC[(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(N)=NNc2ccccc2)cc1
InChIInChI=1S/C14H16N4O3S/c1-11-7-9-13(10-8-11)22(19,20)21-18-14(15)17-16-12-5-3-2-4-6-12/h2-10,16H,1H3,(H3,15,17,18)
InChIKeyVIFXDVHFFQQQBS-UHFFFAOYSA-N
MW320.37 g/mol
LogP1.55
Rot. Bonds5

About [(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate

[(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate (PubChem CID 173143427) has the molecular formula C14H16N4O3S and a molecular weight of 320.37 g/mol. Its IUPAC name is [(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate
PubChem CID173143427
Molecular FormulaC14H16N4O3S
Molecular Weight320.37 g/mol
Exact Mass320.09
IUPAC Name[(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(N)=NNc2ccccc2)cc1
InChIInChI=1S/C14H16N4O3S/c1-11-7-9-13(10-8-11)22(19,20)21-18-14(15)17-16-12-5-3-2-4-6-12/h2-10,16H,1H3,(H3,15,17,18)
InChIKeyVIFXDVHFFQQQBS-UHFFFAOYSA-N
XLogP1.55
TPSA105.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.37
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

ethyl (2Z)-2-(4-methylphenyl)sulfonyl-2-(phenylhydrazinylidene)acetate
CID 5406299
[[N'-(3-phenylbut-1-enylideneamino)carbamimidoyl]amino] 4-methylbenzenesulfonate
CID 176535441
(4-methylphenyl)sulfonyl (2S)-2-(methylamino)-3-phenylpropanoate
CID 174911787
ethyl (2E)-2-(4-methylphenyl)-2-(phenylhydrazinylidene)acetate
CID 159563587
[(1-hydroxy-1-phenylpropan-2-yl)amino] 4-methylbenzenesulfonate
CID 91116728
CID 172832432
CID 172832432
[4-[(Z)-(phenylhydrazinylidene)methyl]phenyl] 4-methylbenzenesulfonate
CID 26012790
ethyl 2-(benzenesulfonyl)-2-(phenylhydrazinylidene)acetate
CID 794239
(carbamoylamino) benzenesulfonate;hydrate
CID 174585607
(6-phenylhexoxycarbonylamino) 4-methylbenzenesulfonate
CID 145442713
2-[(4-methylphenyl)sulfonyloxyamino]benzoic acid
CID 15210078
[(1S)-2-amino-2-oxo-1-phenylethyl] 4-methylbenzenesulfonate;sulfane
CID 159412825

Frequently Asked Questions

What is the IUPAC name of [(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate?
The IUPAC name of [(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate (CID 173143427) is [(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate?
The canonical SMILES for [(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONC(N)=NNc2ccccc2)cc1.
What is the InChIKey of [(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate?
The InChIKey is VIFXDVHFFQQQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3S/c1-11-7-9-13(10-8-11)22(19,20)21-18-14(15)17-16-12-5-3-2-4-6-12/h2-10,16H,1H3,(H3,15,17,18).
What are the key properties of [(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate?
[(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate has a molecular weight of 320.37 g/mol, XLogP of 1.55, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(N'-anilinocarbamimidoyl)amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 173143427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).