[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate

C15H14ClN5O5S — CID 173023971

IUPAC[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(N)=NN=Cc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14ClN5O5S/c1-10-2-6-13(7-3-10)27(24,25)26-20-15(17)19-18-9-11-4-5-12(16)8-14(11)21(22)23/h2-9H,1H3,(H3,17,19,20)
InChIKeyNMSXNIOMQVUURJ-UHFFFAOYSA-N
MW411.83 g/mol
LogP2.12
Rot. Bonds6

About [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate

[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate (PubChem CID 173023971) has the molecular formula C15H14ClN5O5S and a molecular weight of 411.83 g/mol. Its IUPAC name is [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate.

Molecular Properties

Compound Name[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
PubChem CID173023971
Molecular FormulaC15H14ClN5O5S
Molecular Weight411.83 g/mol
Exact Mass411.04
IUPAC Name[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate
SMILESCc1ccc(S(=O)(=O)ONC(N)=NN=Cc2ccc(Cl)cc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H14ClN5O5S/c1-10-2-6-13(7-3-10)27(24,25)26-20-15(17)19-18-9-11-4-5-12(16)8-14(11)21(22)23/h2-9H,1H3,(H3,17,19,20)
InChIKeyNMSXNIOMQVUURJ-UHFFFAOYSA-N
XLogP2.12
TPSA149.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.83
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
The IUPAC name of [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate (CID 173023971) is [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate.
What is the SMILES notation for [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
The canonical SMILES for [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate is Cc1ccc(S(=O)(=O)ONC(N)=NN=Cc2ccc(Cl)cc2[N+](=O)[O-])cc1.
What is the InChIKey of [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
The InChIKey is NMSXNIOMQVUURJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClN5O5S/c1-10-2-6-13(7-3-10)27(24,25)26-20-15(17)19-18-9-11-4-5-12(16)8-14(11)21(22)23/h2-9H,1H3,(H3,17,19,20).
What are the key properties of [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate?
[[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate has a molecular weight of 411.83 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[N'-[(4-chloro-2-nitrophenyl)methylideneamino]carbamimidoyl]amino] 4-methylbenzenesulfonate is sourced from PubChem (CID 173023971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).