2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide

C20H16F3N3O9S3 — CID 68948180

IUPAC2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)Nc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16F3N3O9S3/c1-35-18-10-9-14(36(29,30)20(21,22)23)12-19(18)38(33,34)25-17-8-3-2-7-16(17)24-37(31,32)15-6-4-5-13(11-15)26(27)28/h2-12,24-25H,1H3
InChIKeyDRTAFSSHXUATHX-UHFFFAOYSA-N
MW595.56 g/mol
LogP3.50
Rot. Bonds9

About 2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide

2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide (PubChem CID 68948180) has the molecular formula C20H16F3N3O9S3 and a molecular weight of 595.56 g/mol. Its IUPAC name is 2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide.

Molecular Properties

Compound Name2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide
PubChem CID68948180
Molecular FormulaC20H16F3N3O9S3
Molecular Weight595.56 g/mol
Exact Mass595.00
IUPAC Name2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)Nc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C20H16F3N3O9S3/c1-35-18-10-9-14(36(29,30)20(21,22)23)12-19(18)38(33,34)25-17-8-3-2-7-16(17)24-37(31,32)15-6-4-5-13(11-15)26(27)28/h2-12,24-25H,1H3
InChIKeyDRTAFSSHXUATHX-UHFFFAOYSA-N
XLogP3.50
TPSA178.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.56
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-(2-methoxyphenyl)-3-nitrobenzenesulfonamide
CID 2834884
2-methoxy-N-(2-methoxyphenyl)-5-nitrobenzenesulfonamide
CID 3627288
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
1-nitro-3-(trifluoromethylsulfonyl)benzene
CID 5052292
2-methoxy-5-nitro-N-[2-(2,2,2-trifluoroethoxy)phenyl]benzenesulfonamide
CID 18141956
N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 798871
N,N-diethyl-4-methoxy-3-[(3-nitrophenyl)sulfonylamino]benzenesulfonamide
CID 2952239
N-[2-(difluoromethoxy)phenyl]-2-methoxy-5-nitrobenzenesulfonamide
CID 8822909
2-methoxy-5-nitro-N-[3-(trifluoromethyl)phenyl]benzenesulfonamide
CID 8822400
3-cyano-N-(2-methoxy-5-nitrophenyl)benzenesulfonamide
CID 7938488
N-(2-fluorophenyl)-2-methoxy-4-nitrobenzenesulfonamide
CID 47062690
N-(2,3-dimethylphenyl)-3-nitrobenzenesulfonamide
CID 22773660

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide?
The IUPAC name of 2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide (CID 68948180) is 2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide.
What is the SMILES notation for 2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide?
The canonical SMILES for 2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide is COc1ccc(S(=O)(=O)C(F)(F)F)cc1S(=O)(=O)Nc1ccccc1NS(=O)(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide?
The InChIKey is DRTAFSSHXUATHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3O9S3/c1-35-18-10-9-14(36(29,30)20(21,22)23)12-19(18)38(33,34)25-17-8-3-2-7-16(17)24-37(31,32)15-6-4-5-13(11-15)26(27)28/h2-12,24-25H,1H3.
What are the key properties of 2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide?
2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide has a molecular weight of 595.56 g/mol, XLogP of 3.50, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[2-[(3-nitrophenyl)sulfonylamino]phenyl]-5-(trifluoromethylsulfonyl)benzenesulfonamide is sourced from PubChem (CID 68948180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).