N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide

C15H14F2N2O5S — CID 55556018

IUPACN-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14F2N2O5S/c1-18(9-10-3-5-12(16)13(17)7-10)25(22,23)15-6-4-11(24-2)8-14(15)19(20)21/h3-8H,9H2,1-2H3
InChIKeyJNKQXQRDAQYKQJ-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.70
Rot. Bonds6

About N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide

N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide (PubChem CID 55556018) has the molecular formula C15H14F2N2O5S and a molecular weight of 372.35 g/mol. Its IUPAC name is N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
PubChem CID55556018
Molecular FormulaC15H14F2N2O5S
Molecular Weight372.35 g/mol
Exact Mass372.06
IUPAC NameN-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(C)Cc2ccc(F)c(F)c2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H14F2N2O5S/c1-18(9-10-3-5-12(16)13(17)7-10)25(22,23)15-6-4-11(24-2)8-14(15)19(20)21/h3-8H,9H2,1-2H3
InChIKeyJNKQXQRDAQYKQJ-UHFFFAOYSA-N
XLogP2.70
TPSA89.75 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.70
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

4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
N-[(3,4-difluorophenyl)methyl]-4-methoxy-2-nitroaniline
CID 43717849
N-(3,4-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148015
sodium 4-methoxy-2-nitrobenzenesulfonate
CID 112704965
N-(1-hydroxypropan-2-yl)-4-methoxy-N-methyl-2-nitrobenzenesulfonamide
CID 115776367
N-benzyl-4-methoxy-2-nitro-N-propan-2-ylbenzenesulfonamide
CID 31066402
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
4-chloro-N-cyclopropyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 55566129
2,5-dichloro-N-[(3,4-difluorophenyl)methyl]-N-methylbenzenesulfonamide
CID 24679062
4-methoxy-N-methyl-2-nitro-N-(1-thiophen-2-ylethyl)benzenesulfonamide
CID 55512730
N-(2,6-difluorophenyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 18148013
N-methyl-N-[(4-methylsulfanylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 26941888

Frequently Asked Questions

What is the IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide (CID 55556018) is N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)N(C)Cc2ccc(F)c(F)c2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide?
The InChIKey is JNKQXQRDAQYKQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O5S/c1-18(9-10-3-5-12(16)13(17)7-10)25(22,23)15-6-4-11(24-2)8-14(15)19(20)21/h3-8H,9H2,1-2H3.
What are the key properties of N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide?
N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide has a molecular weight of 372.35 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3,4-difluorophenyl)methyl]-4-methoxy-N-methyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 55556018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).