(1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide

C13H15N7O4S — CID 172976222

IUPAC(1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(S(=O)(=O)NC2CC2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N7O4S/c1-7-10(17-18-11(6-14)13(15)16)4-9(5-12(7)20(21)22)25(23,24)19-8-2-3-8/h4-5,8,17,19H,2-3H2,1H3,(H3,15,16)/b18-11+
InChIKeyFJPRAZHYYYVEFQ-WOJGMQOQSA-N
MW365.38 g/mol
LogP0.57
Rot. Bonds7

About (1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide

(1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide (PubChem CID 172976222) has the molecular formula C13H15N7O4S and a molecular weight of 365.38 g/mol. Its IUPAC name is (1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide.

Molecular Properties

Compound Name(1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide
PubChem CID172976222
Molecular FormulaC13H15N7O4S
Molecular Weight365.38 g/mol
Exact Mass365.09
IUPAC Name(1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide
SMILES[H]/N=C(N)/C(C#N)=N/Nc1cc(S(=O)(=O)NC2CC2)cc([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N7O4S/c1-7-10(17-18-11(6-14)13(15)16)4-9(5-12(7)20(21)22)25(23,24)19-8-2-3-8/h4-5,8,17,19H,2-3H2,1H3,(H3,15,16)/b18-11+
InChIKeyFJPRAZHYYYVEFQ-WOJGMQOQSA-N
XLogP0.57
TPSA187.36 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 50.57
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'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'}

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Frequently Asked Questions

What is the IUPAC name of (1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide?
The IUPAC name of (1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide (CID 172976222) is (1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide.
What is the SMILES notation for (1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide?
The canonical SMILES for (1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide is [H]/N=C(N)/C(C#N)=N/Nc1cc(S(=O)(=O)NC2CC2)cc([N+](=O)[O-])c1C.
What is the InChIKey of (1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide?
The InChIKey is FJPRAZHYYYVEFQ-WOJGMQOQSA-N. The full InChI is InChI=1S/C13H15N7O4S/c1-7-10(17-18-11(6-14)13(15)16)4-9(5-12(7)20(21)22)25(23,24)19-8-2-3-8/h4-5,8,17,19H,2-3H2,1H3,(H3,15,16)/b18-11+.
What are the key properties of (1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide?
(1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide has a molecular weight of 365.38 g/mol, XLogP of 0.57, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-2-amino-N-[5-(cyclopropylsulfamoyl)-2-methyl-3-nitroanilino]-2-iminoethanimidoyl cyanide is sourced from PubChem (CID 172976222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).