N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide

C11H11N5O4S — CID 62162479

IUPACN,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C11H11N5O4S/c1-14-10-8-9(16(17)18)2-3-11(10)21(19,20)15(6-4-12)7-5-13/h2-3,8,14H,6-7H2,1H3
InChIKeyDFFCGJGJKJVMJM-UHFFFAOYSA-N
MW309.31 g/mol
LogP0.67
Rot. Bonds6

About N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide

N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide (PubChem CID 62162479) has the molecular formula C11H11N5O4S and a molecular weight of 309.31 g/mol. Its IUPAC name is N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide
PubChem CID62162479
Molecular FormulaC11H11N5O4S
Molecular Weight309.31 g/mol
Exact Mass309.05
IUPAC NameN,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CC#N)CC#N
InChIInChI=1S/C11H11N5O4S/c1-14-10-8-9(16(17)18)2-3-11(10)21(19,20)15(6-4-12)7-5-13/h2-3,8,14H,6-7H2,1H3
InChIKeyDFFCGJGJKJVMJM-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-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 62145933
N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 62147014
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-(cyanomethyl)-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 47813204
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
2-hydrazinyl-N,N-dimethyl-4-nitrobenzenesulfonamide
CID 43142166
2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
N-(2-cyanoethyl)-2-hydrazinyl-N-methyl-5-nitrobenzenesulfonamide
CID 43325252
N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43328091
2-(methylamino)-N-(3-methylsulfanylpropyl)-4-nitrobenzenesulfonamide
CID 63962710
N-(1-methoxypropan-2-yl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62163370

Frequently Asked Questions

What is the IUPAC name of N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide?
The IUPAC name of N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide (CID 62162479) is N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide?
The canonical SMILES for N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide is CNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(CC#N)CC#N.
What is the InChIKey of N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide?
The InChIKey is DFFCGJGJKJVMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4S/c1-14-10-8-9(16(17)18)2-3-11(10)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)-2-(methylamino)-4-nitrobenzenesulfonamide?
N,N-bis(cyanomethyl)-2-(methylamino)-4-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)-2-(methylamino)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 62162479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).