N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide

C17H20N2O5S — CID 31066402

IUPACN-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5S/c1-13(2)18(12-14-7-5-4-6-8-14)25(22,23)17-10-9-15(24-3)11-16(17)19(20)21/h4-11,13H,12H2,1-3H3
InChIKeyOPSYIOGMKGRSOC-UHFFFAOYSA-N
MW364.42 g/mol
LogP3.20
Rot. Bonds7

About N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide

N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 31066402) has the molecular formula C17H20N2O5S and a molecular weight of 364.42 g/mol. Its IUPAC name is N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID31066402
Molecular FormulaC17H20N2O5S
Molecular Weight364.42 g/mol
Exact Mass364.11
IUPAC NameN-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O5S/c1-13(2)18(12-14-7-5-4-6-8-14)25(22,23)17-10-9-15(24-3)11-16(17)19(20)21/h4-11,13H,12H2,1-3H3
InChIKeyOPSYIOGMKGRSOC-UHFFFAOYSA-N
XLogP3.20
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.42
LogP ≤ 53.20
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-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367
N-benzyl-2-nitro-N-(1-phenoxypropan-2-yl)benzenesulfonamide
CID 141311472
4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
N-benzyl-N-[1-(2-methoxyphenyl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 47087301
N-[[4-(dimethylamino)phenyl]methyl]-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 2796754
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 55556018
4-methoxy-N-methyl-2-nitro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 55512730
methyl (2R)-2-[2-bromoethyl-(2-nitro-4-phenylmethoxyphenyl)sulfonylamino]propanoate
CID 11733815
(2S)-2-[benzyl-(2-nitrophenyl)sulfonylamino]-3-methylbutanoic acid
CID 10500709
N-benzyl-2-(4-methoxy-2-nitrophenoxy)-N-propan-2-ylacetamide
CID 7473394
N-benzyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 2951716
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide (CID 31066402) is N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide is COc1ccc(S(=O)(=O)N(Cc2ccccc2)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is OPSYIOGMKGRSOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O5S/c1-13(2)18(12-14-7-5-4-6-8-14)25(22,23)17-10-9-15(24-3)11-16(17)19(20)21/h4-11,13H,12H2,1-3H3.
What are the key properties of N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide?
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide has a molecular weight of 364.42 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 31066402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).