N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide

C10H11N3O4S — CID 61127909

IUPACN-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(C)(C#N)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O4S/c1-10(2,7-11)12-18(16,17)9-6-4-3-5-8(9)13(14)15/h3-6,12H,1-2H3
InChIKeyKCSNUKSGSHSOTC-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.18
Rot. Bonds4

About N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide

N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 61127909) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID61127909
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC NameN-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
SMILESCC(C)(C#N)NS(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H11N3O4S/c1-10(2,7-11)12-18(16,17)9-6-4-3-5-8(9)13(14)15/h3-6,12H,1-2H3
InChIKeyKCSNUKSGSHSOTC-UHFFFAOYSA-N
XLogP1.18
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.28
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylpentan-3-yl)-2-nitrobenzenesulfonamide
CID 56805607
N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
CID 61127910
2-nitro-N-(2-nitrophenyl)benzenesulfonamide
CID 2827773
N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 61127916
N-(1-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 62091522
N-[2-(methanesulfonamido)phenyl]-2-nitrobenzenesulfonamide
CID 39837774
N-(2-methylphenyl)-2-nitrobenzenesulfonamide
CID 786523
N-(1-amino-2-cyclopropylpropan-2-yl)-2-nitrobenzenesulfonamide
CID 115308023
N-(2,6-dimethylphenyl)-2-nitrobenzenesulfonamide
CID 3266243
N-(3-amino-2-methylphenyl)-2-nitrobenzenesulfonamide
CID 43605074
1-nitro-2-(2-nitrophenyl)sulfonylsulfonylbenzene
CID 54533031
2-nitro-N-[4-[(2-nitrophenyl)sulfonylamino]butyl]benzenesulfonamide
CID 3955828

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide (CID 61127909) is N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide is CC(C)(C#N)NS(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is KCSNUKSGSHSOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-10(2,7-11)12-18(16,17)9-6-4-3-5-8(9)13(14)15/h3-6,12H,1-2H3.
What are the key properties of N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide?
N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 269.28 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 61127909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).