N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide

C26H25N3O8S2 — CID 158772154

IUPACN-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.CNS(=O)(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C13H12N2O5S.C13H13NO3S/c1-14-21(18,19)13-4-2-3-12(9-13)20-11-7-5-10(6-8-11)15(16)17;1-14-18(15,16)13-9-5-8-12(10-13)17-11-6-3-2-4-7-11/h2-9,14H,1H3;2-10,14H,1H3
InChIKeyIPZSVKGEFSEXKL-UHFFFAOYSA-N
MW571.63 g/mol
LogP4.68
Rot. Bonds9

About N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide

N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide (PubChem CID 158772154) has the molecular formula C26H25N3O8S2 and a molecular weight of 571.63 g/mol. Its IUPAC name is N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide
PubChem CID158772154
Molecular FormulaC26H25N3O8S2
Molecular Weight571.63 g/mol
Exact Mass571.11
IUPAC NameN-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide
SMILESCNS(=O)(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.CNS(=O)(=O)c1cccc(Oc2ccccc2)c1
InChIInChI=1S/C13H12N2O5S.C13H13NO3S/c1-14-21(18,19)13-4-2-3-12(9-13)20-11-7-5-10(6-8-11)15(16)17;1-14-18(15,16)13-9-5-8-12(10-13)17-11-6-3-2-4-7-11/h2-9,14H,1H3;2-10,14H,1H3
InChIKeyIPZSVKGEFSEXKL-UHFFFAOYSA-N
XLogP4.68
TPSA153.94 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.63
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

1-methyl-3-(4-nitrophenoxy)benzene
CID 16816
1-chloro-3-(4-nitrophenoxy)benzene
CID 16815
3-fluoro-N-[4-(4-nitrophenoxy)phenyl]benzenesulfonamide
CID 3865441
N'-(benzenesulfonyl)-3-nitrobenzenesulfonohydrazide
CID 100974954
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
N'-methyl-3-nitrobenzenesulfonohydrazide
CID 67127032
isothiocyanic acid;1-nitro-4-phenoxybenzene
CID 87949800
3-[[4-(4-nitrophenoxy)phenyl]sulfonylamino]benzoic acid
CID 1116085
N-[(3-nitrophenyl)methylideneamino]-4-phenoxybenzenesulfonamide
CID 3891977
3-(4-nitrophenoxy)benzoate
CID 3680439
1-(4-nitrophenoxy)-3-(trichloromethyl)benzene
CID 12765872
4-(4-nitrophenoxy)-N-pyridin-2-ylbenzenesulfonamide
CID 1378990

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide?
The IUPAC name of N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide (CID 158772154) is N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide.
What is the SMILES notation for N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide?
The canonical SMILES for N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide is CNS(=O)(=O)c1cccc(Oc2ccc([N+](=O)[O-])cc2)c1.CNS(=O)(=O)c1cccc(Oc2ccccc2)c1.
What is the InChIKey of N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide?
The InChIKey is IPZSVKGEFSEXKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O5S.C13H13NO3S/c1-14-21(18,19)13-4-2-3-12(9-13)20-11-7-5-10(6-8-11)15(16)17;1-14-18(15,16)13-9-5-8-12(10-13)17-11-6-3-2-4-7-11/h2-9,14H,1H3;2-10,14H,1H3.
What are the key properties of N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide?
N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide has a molecular weight of 571.63 g/mol, XLogP of 4.68, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-3-(4-nitrophenoxy)benzenesulfonamide;N-methyl-3-phenoxybenzenesulfonamide is sourced from PubChem (CID 158772154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).