N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide

C12H12N4O6S — CID 101154414

IUPACN'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide
SMILESN#CCN(C(=O)CCC(N)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O6S/c13-7-8-15(12(18)6-5-11(14)17)23(21,22)10-3-1-9(2-4-10)16(19)20/h1-4H,5-6,8H2,(H2,14,17)
InChIKeyQVHZDZSVAYJAJS-UHFFFAOYSA-N
MW340.32 g/mol
LogP-0.10
Rot. Bonds7

About N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide

N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide (PubChem CID 101154414) has the molecular formula C12H12N4O6S and a molecular weight of 340.32 g/mol. Its IUPAC name is N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide.

Molecular Properties

Compound NameN'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide
PubChem CID101154414
Molecular FormulaC12H12N4O6S
Molecular Weight340.32 g/mol
Exact Mass340.05
IUPAC NameN'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide
SMILESN#CCN(C(=O)CCC(N)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H12N4O6S/c13-7-8-15(12(18)6-5-11(14)17)23(21,22)10-3-1-9(2-4-10)16(19)20/h1-4H,5-6,8H2,(H2,14,17)
InChIKeyQVHZDZSVAYJAJS-UHFFFAOYSA-N
XLogP-0.10
TPSA164.47 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.32
LogP ≤ 5-0.10
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

ethyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 175264245
5-amino-2-[ethoxycarbonyl-(4-nitrophenyl)sulfonylamino]-5-oxopentanoic acid
CID 67577961
N-[[cyanomethyl-(4-methylphenyl)sulfonylamino]methyl]-4-nitrobenzamide
CID 23238012
N-(2-aminoethyl)-N-[2-[2-aminoethyl-(4-nitrophenyl)sulfonylamino]ethyl]-4-nitrobenzenesulfonamide
CID 154451677
cyanomethyl-[(4-nitrophenyl)methyl]carbamic acid
CID 87336203
2-amino-N,N-bis(cyanomethyl)-5-nitrobenzamide
CID 62153028
3-[carboxymethyl-(4-nitrophenyl)sulfonylamino]propanoic acid
CID 175653547
tert-butyl-(4-nitrophenyl)sulfonylcarbamic acid
CID 130408898
N,N-bis(cyanomethyl)-4-hydroxy-3-nitrobenzenesulfonamide
CID 43328091
(4-nitrophenyl) N,N-bis(cyanomethyl)carbamate
CID 59291922
N-(2-cyanoacetyl)-4-nitrobenzohydrazide
CID 19902495
methyl 4-[(4-methoxy-4-oxobutyl)-(4-nitrophenyl)sulfonylamino]butanoate
CID 164875549

Frequently Asked Questions

What is the IUPAC name of N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide?
The IUPAC name of N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide (CID 101154414) is N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide.
What is the SMILES notation for N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide?
The canonical SMILES for N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide is N#CCN(C(=O)CCC(N)=O)S(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide?
The InChIKey is QVHZDZSVAYJAJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N4O6S/c13-7-8-15(12(18)6-5-11(14)17)23(21,22)10-3-1-9(2-4-10)16(19)20/h1-4H,5-6,8H2,(H2,14,17).
What are the key properties of N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide?
N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide has a molecular weight of 340.32 g/mol, XLogP of -0.10, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(cyanomethyl)-N'-(4-nitrophenyl)sulfonylbutanediamide is sourced from PubChem (CID 101154414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).