N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide

C10H11N3O4S — CID 61127910

IUPACN-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)(C#N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O4S/c1-10(2,7-11)12-18(16,17)9-5-3-8(4-6-9)13(14)15/h3-6,12H,1-2H3
InChIKeyWSAYXFTYIHQTQL-UHFFFAOYSA-N
MW269.28 g/mol
LogP1.18
Rot. Bonds4

About N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide

N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 61127910) has the molecular formula C10H11N3O4S and a molecular weight of 269.28 g/mol. Its IUPAC name is N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
PubChem CID61127910
Molecular FormulaC10H11N3O4S
Molecular Weight269.28 g/mol
Exact Mass269.05
IUPAC NameN-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide
SMILESCC(C)(C#N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H11N3O4S/c1-10(2,7-11)12-18(16,17)9-5-3-8(4-6-9)13(14)15/h3-6,12H,1-2H3
InChIKeyWSAYXFTYIHQTQL-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

4-bromo-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 61128073
N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 61127909
N-(2-cyanopropan-2-yl)-4-methoxy-3-nitrobenzenesulfonamide
CID 61127916
4-(cyanomethyl)-N-(2-cyanopropan-2-yl)benzenesulfonamide
CID 79185657
N-(2-cyanopropan-2-yl)-4-propylbenzenesulfonamide
CID 61126681
N-cyano-4-nitrobenzenesulfonamide
CID 100975639
N-(3-ethylpent-1-yn-3-yl)-4-nitrobenzenesulfonamide
CID 19684129
N-(2-amino-2-methylpropyl)-4-nitrobenzenesulfonamide;hydrochloride
CID 119988012
N-(5-amino-2-methylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 165494017
N-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide
CID 39703771
N-(1-cyanoethyl)-4-nitrobenzenesulfonamide
CID 61122442
N-(1-amino-2,4-dimethylpentan-2-yl)-4-nitrobenzenesulfonamide
CID 86814096

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide (CID 61127910) is N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide is CC(C)(C#N)NS(=O)(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is WSAYXFTYIHQTQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11N3O4S/c1-10(2,7-11)12-18(16,17)9-5-3-8(4-6-9)13(14)15/h3-6,12H,1-2H3.
What are the key properties of N-(2-cyanopropan-2-yl)-4-nitrobenzenesulfonamide?
N-(2-cyanopropan-2-yl)-4-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)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 61127910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).