N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide

C11H11N5O4S — CID 62162655

IUPACN,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4S/c1-14-10-3-2-9(8-11(10)16(17)18)21(19,20)15(6-4-12)7-5-13/h2-3,8,14H,6-7H2,1H3
InChIKeyWGKIBRKNEKXDFB-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.67
Rot. Bonds6

About N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide

N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide (PubChem CID 62162655) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
PubChem CID62162655
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC NameN,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1[N+](=O)[O-]
InChIInChI=1S/C11H11N5O4S/c1-14-10-3-2-9(8-11(10)16(17)18)21(19,20)15(6-4-12)7-5-13/h2-3,8,14H,6-7H2,1H3
InChIKeyWGKIBRKNEKXDFB-UHFFFAOYSA-N
XLogP0.67
TPSA140.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.31
LogP ≤ 50.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43328091
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62162479
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 115573675
N-(cyanomethyl)-3-fluoro-4-nitro-N-propylbenzenesulfonamide
CID 82854137
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 60779176
4-(methylamino)-3-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148898
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 7891521

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
The IUPAC name of N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide (CID 62162655) is N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
The canonical SMILES for N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)N(CC#N)CC#N)cc1[N+](=O)[O-].
What is the InChIKey of N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
The InChIKey is WGKIBRKNEKXDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S/c1-14-10-3-2-9(8-11(10)16(17)18)21(19,20)15(6-4-12)7-5-13/h2-3,8,14H,6-7H2,1H3.
What are the key properties of N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide?
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide has a molecular weight of 309.31 g/mol, XLogP of 0.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62162655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).