N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide

C10H13N3O4S — CID 5363591

IUPACN'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide
SMILESCC/C(N)=N/S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O4S/c1-3-10(11)12-18(16,17)8-5-4-7(2)9(6-8)13(14)15/h4-6H,3H2,1-2H3,(H2,11,12)
InChIKeyKIQMSEIWKIIWNP-UHFFFAOYSA-N
MW271.30 g/mol
LogP1.36
Rot. Bonds4

About N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide

N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide (PubChem CID 5363591) has the molecular formula C10H13N3O4S and a molecular weight of 271.30 g/mol. Its IUPAC name is N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide.

Molecular Properties

Compound NameN'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide
PubChem CID5363591
Molecular FormulaC10H13N3O4S
Molecular Weight271.30 g/mol
Exact Mass271.06
IUPAC NameN'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide
SMILESCC/C(N)=N/S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1
InChIInChI=1S/C10H13N3O4S/c1-3-10(11)12-18(16,17)8-5-4-7(2)9(6-8)13(14)15/h4-6H,3H2,1-2H3,(H2,11,12)
InChIKeyKIQMSEIWKIIWNP-UHFFFAOYSA-N
XLogP1.36
TPSA115.66 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.30
LogP ≤ 51.36
H-Bond Donors ≤ 51
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
N-[1-(4-hydroxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 3373472
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-[1,3-dihydroxy-2-(hydroxymethyl)propan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 107848426
methyl 2-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoate
CID 60639260
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
N-(2-amino-2-methylpropyl)-4-methyl-3-nitrobenzenesulfonamide;hydrochloride
CID 119988333
4-methyl-N-(2-methylprop-2-enyl)-3-nitrobenzenesulfonamide
CID 114616455
N-[(2R)-1-aminopropan-2-yl]-4-methyl-3-nitrobenzenesulfonamide
CID 104873342
N-[(E)-1-(3,4-dimethoxyphenyl)propylideneamino]-4-methyl-3-nitrobenzenesulfonamide
CID 18266925
4-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2836744
2-hydroxy-2-methyl-3-[(4-methyl-3-nitrophenyl)sulfonylamino]propanoic acid
CID 66174433

Frequently Asked Questions

What is the IUPAC name of N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide?
The IUPAC name of N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide (CID 5363591) is N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide.
What is the SMILES notation for N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide?
The canonical SMILES for N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide is CC/C(N)=N/S(=O)(=O)c1ccc(C)c([N+](=O)[O-])c1.
What is the InChIKey of N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide?
The InChIKey is KIQMSEIWKIIWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O4S/c1-3-10(11)12-18(16,17)8-5-4-7(2)9(6-8)13(14)15/h4-6H,3H2,1-2H3,(H2,11,12).
What are the key properties of N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide?
N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide has a molecular weight of 271.30 g/mol, XLogP of 1.36, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(4-methyl-3-nitrophenyl)sulfonylpropanimidamide is sourced from PubChem (CID 5363591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).