N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide

C20H20N2O4S2 — CID 43001354

IUPACN-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
SMILESCC(Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O4S2/c1-16(14-18-10-7-13-27-18)21(15-17-8-3-2-4-9-17)28(25,26)20-12-6-5-11-19(20)22(23)24/h2-13,16H,14-15H2,1H3
InChIKeyXBSRHXFGCTXSBD-UHFFFAOYSA-N
MW416.52 g/mol
LogP4.48
Rot. Bonds8

About N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide

N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide (PubChem CID 43001354) has the molecular formula C20H20N2O4S2 and a molecular weight of 416.52 g/mol. Its IUPAC name is N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
PubChem CID43001354
Molecular FormulaC20H20N2O4S2
Molecular Weight416.52 g/mol
Exact Mass416.09
IUPAC NameN-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
SMILESCC(Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C20H20N2O4S2/c1-16(14-18-10-7-13-27-18)21(15-17-8-3-2-4-9-17)28(25,26)20-12-6-5-11-19(20)22(23)24/h2-13,16H,14-15H2,1H3
InChIKeyXBSRHXFGCTXSBD-UHFFFAOYSA-N
XLogP4.48
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.52
LogP ≤ 54.48
H-Bond Donors ≤ 50
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-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 47087301
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide
CID 101036600
N-benzyl-6-chloro-3-oxo-N-(1-thiophen-2-ylpropan-2-yl)-4H-1,4-benzoxazine-7-sulfonamide
CID 43074748
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
N-benzyl-N-propan-2-ylthiophene-2-sulfonamide
CID 2813900
N-[(2R)-butan-2-yl]-N-methyl-2-nitrobenzenesulfonamide
CID 11022024

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
The IUPAC name of N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide (CID 43001354) is N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
The canonical SMILES for N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide is CC(Cc1cccs1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
The InChIKey is XBSRHXFGCTXSBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4S2/c1-16(14-18-10-7-13-27-18)21(15-17-8-3-2-4-9-17)28(25,26)20-12-6-5-11-19(20)22(23)24/h2-13,16H,14-15H2,1H3.
What are the key properties of N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide?
N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide has a molecular weight of 416.52 g/mol, XLogP of 4.48, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide is sourced from PubChem (CID 43001354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).