4-nitro-3-propan-2-yloxybenzenesulfonamide

C9H12N2O5S — CID 83012857

IUPAC4-nitro-3-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1cc(S(N)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O5S/c1-6(2)16-9-5-7(17(10,14)15)3-4-8(9)11(12)13/h3-6H,1-2H3,(H2,10,14,15)
InChIKeyRHUZZYBFGXXOFF-UHFFFAOYSA-N
MW260.27 g/mol
LogP1.03
Rot. Bonds4

About 4-nitro-3-propan-2-yloxybenzenesulfonamide

4-nitro-3-propan-2-yloxybenzenesulfonamide (PubChem CID 83012857) has the molecular formula C9H12N2O5S and a molecular weight of 260.27 g/mol. Its IUPAC name is 4-nitro-3-propan-2-yloxybenzenesulfonamide.

Molecular Properties

Compound Name4-nitro-3-propan-2-yloxybenzenesulfonamide
PubChem CID83012857
Molecular FormulaC9H12N2O5S
Molecular Weight260.27 g/mol
Exact Mass260.05
IUPAC Name4-nitro-3-propan-2-yloxybenzenesulfonamide
SMILESCC(C)Oc1cc(S(N)(=O)=O)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H12N2O5S/c1-6(2)16-9-5-7(17(10,14)15)3-4-8(9)11(12)13/h3-6H,1-2H3,(H2,10,14,15)
InChIKeyRHUZZYBFGXXOFF-UHFFFAOYSA-N
XLogP1.03
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.27
LogP ≤ 51.03
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-1-nitro-2-propan-2-yloxybenzene
CID 22624321
(4-nitro-3-propan-2-yloxyphenyl)hydrazine
CID 83002210
1-nitro-2-propan-2-yloxy-4-(trifluoromethyl)benzene
CID 125116617
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
N-(1-methylsulfonylpropan-2-yl)-4-nitro-3-propan-2-yloxyaniline
CID 83003069
1-N-(4-nitro-3-propan-2-yloxyphenyl)butane-1,3-diamine
CID 83013089
N-butan-2-yl-4-nitro-3-propan-2-yloxyaniline
CID 83002356
2-(4-nitro-3-propan-2-yloxyanilino)propane-1,3-diol
CID 83012774
4-(2-chloropentan-3-yl)-1-nitro-2-propan-2-yloxybenzene
CID 83012552
4-(3-chlorobutan-2-yl)-3-nitrobenzenesulfonamide
CID 63203202
N'-(4-nitro-3-propan-2-yloxyphenyl)butane-1,4-diamine
CID 83002070
N-methyl-2-(4-nitro-3-propan-2-yloxyphenoxy)ethanamine
CID 83013249

Frequently Asked Questions

What is the IUPAC name of 4-nitro-3-propan-2-yloxybenzenesulfonamide?
The IUPAC name of 4-nitro-3-propan-2-yloxybenzenesulfonamide (CID 83012857) is 4-nitro-3-propan-2-yloxybenzenesulfonamide.
What is the SMILES notation for 4-nitro-3-propan-2-yloxybenzenesulfonamide?
The canonical SMILES for 4-nitro-3-propan-2-yloxybenzenesulfonamide is CC(C)Oc1cc(S(N)(=O)=O)ccc1[N+](=O)[O-].
What is the InChIKey of 4-nitro-3-propan-2-yloxybenzenesulfonamide?
The InChIKey is RHUZZYBFGXXOFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O5S/c1-6(2)16-9-5-7(17(10,14)15)3-4-8(9)11(12)13/h3-6H,1-2H3,(H2,10,14,15).
What are the key properties of 4-nitro-3-propan-2-yloxybenzenesulfonamide?
4-nitro-3-propan-2-yloxybenzenesulfonamide has a molecular weight of 260.27 g/mol, XLogP of 1.03, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-propan-2-yloxybenzenesulfonamide is sourced from PubChem (CID 83012857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).