N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide

C15H14F2N2O5S — CID 49457381

IUPACN-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(OC(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14F2N2O5S/c1-10-5-6-13(8-14(10)19(20)21)25(22,23)18-9-11-3-2-4-12(7-11)24-15(16)17/h2-8,15,18H,9H2,1H3
InChIKeyROBUNPAUKVQWDR-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.98
Rot. Bonds7

About N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide

N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide (PubChem CID 49457381) has the molecular formula C15H14F2N2O5S and a molecular weight of 372.35 g/mol. Its IUPAC name is N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
PubChem CID49457381
Molecular FormulaC15H14F2N2O5S
Molecular Weight372.35 g/mol
Exact Mass372.06
IUPAC NameN-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)NCc2cccc(OC(F)F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C15H14F2N2O5S/c1-10-5-6-13(8-14(10)19(20)21)25(22,23)18-9-11-3-2-4-12(7-11)24-15(16)17/h2-8,15,18H,9H2,1H3
InChIKeyROBUNPAUKVQWDR-UHFFFAOYSA-N
XLogP2.98
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.35
LogP ≤ 52.98
H-Bond Donors ≤ 51
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-[(3-methoxyphenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 31481454
N-[(3-fluorophenyl)methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 46406821
3-N-[[3-(difluoromethoxy)phenyl]methyl]benzene-1,3-disulfonamide
CID 49457332
3-chloro-4-methyl-N-[[3-(trifluoromethoxy)phenyl]methyl]benzenesulfonamide
CID 3779022
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 120724251
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 100564076
N-(2-aminobutyl)-4-methyl-3-nitrobenzenesulfonamide
CID 63731169
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 29350993
N-(2-methoxyethyl)-4-methyl-3-nitrobenzenesulfonamide
CID 5189780
4-methyl-3-nitro-N-[(2-pyrazol-1-yl-4-pyridinyl)methyl]benzenesulfonamide
CID 34113168
N-[[3-(difluoromethoxy)phenyl]methyl]-4-nitroaniline
CID 133278069
4-methyl-3-nitro-N-prop-2-ynylbenzenesulfonamide
CID 9356117

Frequently Asked Questions

What is the IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
The IUPAC name of N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide (CID 49457381) is N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide is Cc1ccc(S(=O)(=O)NCc2cccc(OC(F)F)c2)cc1[N+](=O)[O-].
What is the InChIKey of N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
The InChIKey is ROBUNPAUKVQWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O5S/c1-10-5-6-13(8-14(10)19(20)21)25(22,23)18-9-11-3-2-4-12(7-11)24-15(16)17/h2-8,15,18H,9H2,1H3.
What are the key properties of N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide?
N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide has a molecular weight of 372.35 g/mol, XLogP of 2.98, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 49457381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).