4-nitro-N,N-di(propan-2-yl)benzenesulfinamide

C12H18N2O3S — CID 146355841

IUPAC4-nitro-N,N-di(propan-2-yl)benzenesulfinamide
SMILESCC(C)N(C(C)C)S(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3S/c1-9(2)13(10(3)4)18(17)12-7-5-11(6-8-12)14(15)16/h5-10H,1-4H3
InChIKeyJOUVKSGLGJMOHK-UHFFFAOYSA-N
MW270.35 g/mol
LogP2.74
Rot. Bonds5

About 4-nitro-N,N-di(propan-2-yl)benzenesulfinamide

4-nitro-N,N-di(propan-2-yl)benzenesulfinamide (PubChem CID 146355841) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 4-nitro-N,N-di(propan-2-yl)benzenesulfinamide.

Molecular Properties

Compound Name4-nitro-N,N-di(propan-2-yl)benzenesulfinamide
PubChem CID146355841
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name4-nitro-N,N-di(propan-2-yl)benzenesulfinamide
SMILESCC(C)N(C(C)C)S(=O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H18N2O3S/c1-9(2)13(10(3)4)18(17)12-7-5-11(6-8-12)14(15)16/h5-10H,1-4H3
InChIKeyJOUVKSGLGJMOHK-UHFFFAOYSA-N
XLogP2.74
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

zinc bis(4-nitrobenzenesulfinate)
CID 6098243
2-(4-nitrophenyl)sulfinylpropanoic acid
CID 61302571
trimethyl-(4-nitrophenyl)sulfonylphosphanium
CID 155358476
1-[(S)-ethenylsulfinyl]-4-nitrobenzene
CID 138974020
1-nitro-4-propan-2-ylsulfonylbenzene
CID 4228077
1-nitro-4-[(S)-phenylsulfinyl]benzene
CID 93233774
4-(4-nitrophenyl)sulfinyl-N-propylpentan-2-amine
CID 64704213
1-(4-fluorophenyl)sulfinyl-4-nitrobenzene
CID 21200948
2-[(4-nitrophenyl)methylsulfinyl]propanoic acid
CID 60983503
1-[(R)-butylsulfinyl]-4-nitrobenzene
CID 124629789
N-[(E)-2-(4-nitrophenyl)ethenyl]-N-propan-2-ylpropan-2-amine
CID 146169982
1-butylsulfinyl-4-nitrobenzene
CID 12617400

Frequently Asked Questions

What is the IUPAC name of 4-nitro-N,N-di(propan-2-yl)benzenesulfinamide?
The IUPAC name of 4-nitro-N,N-di(propan-2-yl)benzenesulfinamide (CID 146355841) is 4-nitro-N,N-di(propan-2-yl)benzenesulfinamide.
What is the SMILES notation for 4-nitro-N,N-di(propan-2-yl)benzenesulfinamide?
The canonical SMILES for 4-nitro-N,N-di(propan-2-yl)benzenesulfinamide is CC(C)N(C(C)C)S(=O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 4-nitro-N,N-di(propan-2-yl)benzenesulfinamide?
The InChIKey is JOUVKSGLGJMOHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-9(2)13(10(3)4)18(17)12-7-5-11(6-8-12)14(15)16/h5-10H,1-4H3.
What are the key properties of 4-nitro-N,N-di(propan-2-yl)benzenesulfinamide?
4-nitro-N,N-di(propan-2-yl)benzenesulfinamide has a molecular weight of 270.35 g/mol, XLogP of 2.74, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-N,N-di(propan-2-yl)benzenesulfinamide is sourced from PubChem (CID 146355841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).