N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide

C14H22N2O4S — CID 92673912

IUPACN-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
SMILESCC(C)C(NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-10(2)14(11(3)4)15-21(19,20)9-12-6-5-7-13(8-12)16(17)18/h5-8,10-11,14-15H,9H2,1-4H3
InChIKeyKUPUVMHLSULHOE-UHFFFAOYSA-N
MW314.41 g/mol
LogP2.69
Rot. Bonds7

About N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide

N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide (PubChem CID 92673912) has the molecular formula C14H22N2O4S and a molecular weight of 314.41 g/mol. Its IUPAC name is N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
PubChem CID92673912
Molecular FormulaC14H22N2O4S
Molecular Weight314.41 g/mol
Exact Mass314.13
IUPAC NameN-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide
SMILESCC(C)C(NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)C(C)C
InChIInChI=1S/C14H22N2O4S/c1-10(2)14(11(3)4)15-21(19,20)9-12-6-5-7-13(8-12)16(17)18/h5-8,10-11,14-15H,9H2,1-4H3
InChIKeyKUPUVMHLSULHOE-UHFFFAOYSA-N
XLogP2.69
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.41
LogP ≤ 52.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(1S)-1-(4-chlorophenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 97088385
N-[(1R)-3-methyl-1-phenylbutyl]-1-(3-nitrophenyl)methanesulfonamide
CID 38020360
1-nitro-3-(propan-2-ylsulfonylmethyl)benzene
CID 22502078
N-[(1S)-1-(2,5-dimethylphenyl)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92677491
N-(1,2-diphenylethyl)-1-(3-nitrophenyl)methanesulfonamide
CID 75431498
1-(3-nitrophenyl)-N-(2-phenylpropyl)methanesulfonamide
CID 133235825
N-[2-(dimethylamino)ethyl]-1-(3-nitrophenyl)methanesulfonamide
CID 76850007
1-(3-nitrophenyl)-N-(2,4,6-trimethylphenyl)methanesulfonamide
CID 92682818
(3-nitrophenyl)methanesulfonic acid;hydrochloride
CID 174623089
N-[(4-methoxyphenyl)methyl]-1-(3-nitrophenyl)methanesulfonamide
CID 92672171
2-methyl-3-[(3-nitrophenyl)methylsulfonyl]propanoic acid
CID 64915526
N-(2,4-dimethylphenyl)-1-(3-nitrophenyl)methanesulfonamide
CID 38007901

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide (CID 92673912) is N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide is CC(C)C(NS(=O)(=O)Cc1cccc([N+](=O)[O-])c1)C(C)C.
What is the InChIKey of N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide?
The InChIKey is KUPUVMHLSULHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4S/c1-10(2)14(11(3)4)15-21(19,20)9-12-6-5-7-13(8-12)16(17)18/h5-8,10-11,14-15H,9H2,1-4H3.
What are the key properties of N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide?
N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide has a molecular weight of 314.41 g/mol, XLogP of 2.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylpentan-3-yl)-1-(3-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 92673912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).