2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

C14H11F3N2O6S — CID 47062695

IUPAC2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O6S/c1-24-12-8-10(19(20)21)4-7-13(12)26(22,23)18-9-2-5-11(6-3-9)25-14(15,16)17/h2-8,18H,1H3
InChIKeyOPDAKVQVRWTZOZ-UHFFFAOYSA-N
MW392.31 g/mol
LogP3.30
Rot. Bonds6

About 2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide

2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 47062695) has the molecular formula C14H11F3N2O6S and a molecular weight of 392.31 g/mol. Its IUPAC name is 2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID47062695
Molecular FormulaC14H11F3N2O6S
Molecular Weight392.31 g/mol
Exact Mass392.03
IUPAC Name2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCOc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1
InChIInChI=1S/C14H11F3N2O6S/c1-24-12-8-10(19(20)21)4-7-13(12)26(22,23)18-9-2-5-11(6-3-9)25-14(15,16)17/h2-8,18H,1H3
InChIKeyOPDAKVQVRWTZOZ-UHFFFAOYSA-N
XLogP3.30
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.31
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-nitro-N-[4-(trifluoromethoxy)phenyl]-1H-indole-3-sulfonamide
CID 46273386
2-ethoxy-4-nitro-N-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 169204758
N-(4-tert-butylphenyl)-2-methoxy-5-nitrobenzenesulfonamide
CID 8822435
2-methoxy-N-[4-methoxy-3-(2-methoxyethoxy)phenyl]-4-nitrobenzenesulfonamide
CID 55895075
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690
4-methyl-3-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide
CID 7938995
N-[3-[(2-methoxy-4-nitrophenyl)sulfonylamino]phenyl]acetamide
CID 55880156
2-chloro-N-(4-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 2871205
N-(2,4-difluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062701
N-(3,4-dimethoxyphenyl)-4-(trifluoromethoxy)benzenesulfonamide
CID 3863930
N-(3-ethynylphenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 60531704
2,4-dimethoxy-N-(4-methoxyphenyl)benzenesulfonamide
CID 22774026

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of 2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 47062695) is 2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for 2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is COc1cc([N+](=O)[O-])ccc1S(=O)(=O)Nc1ccc(OC(F)(F)F)cc1.
What is the InChIKey of 2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is OPDAKVQVRWTZOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O6S/c1-24-12-8-10(19(20)21)4-7-13(12)26(22,23)18-9-2-5-11(6-3-9)25-14(15,16)17/h2-8,18H,1H3.
What are the key properties of 2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide?
2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 392.31 g/mol, XLogP of 3.30, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-nitro-N-[4-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 47062695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).