N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide

C23H22N2O4S — CID 101036600

IUPACN-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide
SMILESC=C[C@@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22N2O4S/c1-2-21(17-19-11-5-3-6-12-19)24(18-20-13-7-4-8-14-20)30(28,29)23-16-10-9-15-22(23)25(26)27/h2-16,21H,1,17-18H2/t21-/m0/s1
InChIKeyRUZKLTZRPQELJU-NRFANRHFSA-N
MW422.51 g/mol
LogP4.58
Rot. Bonds9

About N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide

N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide (PubChem CID 101036600) has the molecular formula C23H22N2O4S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide
PubChem CID101036600
Molecular FormulaC23H22N2O4S
Molecular Weight422.51 g/mol
Exact Mass422.13
IUPAC NameN-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide
SMILESC=C[C@@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C23H22N2O4S/c1-2-21(17-19-11-5-3-6-12-19)24(18-20-13-7-4-8-14-20)30(28,29)23-16-10-9-15-22(23)25(26)27/h2-16,21H,1,17-18H2/t21-/m0/s1
InChIKeyRUZKLTZRPQELJU-NRFANRHFSA-N
XLogP4.58
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
N-benzyl-2-nitro-N-(1-thiophen-2-ylpropan-2-yl)benzenesulfonamide
CID 43001354
N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 47087301
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
N-benzyl-2-nitro-N-pyridin-2-ylbenzenesulfonamide
CID 3534369
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
N-benzyl-4-methyl-N-pent-1-en-3-ylbenzenesulfonamide
CID 23726775
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide?
The IUPAC name of N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide (CID 101036600) is N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide is C=C[C@@H](Cc1ccccc1)N(Cc1ccccc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide?
The InChIKey is RUZKLTZRPQELJU-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N2O4S/c1-2-21(17-19-11-5-3-6-12-19)24(18-20-13-7-4-8-14-20)30(28,29)23-16-10-9-15-22(23)25(26)27/h2-16,21H,1,17-18H2/t21-/m0/s1.
What are the key properties of N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide?
N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 4.58, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-nitro-N-[(2R)-1-phenylbut-3-en-2-yl]benzenesulfonamide is sourced from PubChem (CID 101036600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).