N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide

C15H14F2N2O5S — CID 29350993

IUPACN-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H14F2N2O5S/c1-10-2-5-12(19(20)21)8-14(10)25(22,23)18-9-11-3-6-13(7-4-11)24-15(16)17/h2-8,15,18H,9H2,1H3
InChIKeyGKAGXKQUYKFAPR-UHFFFAOYSA-N
MW372.35 g/mol
LogP2.98
Rot. Bonds7

About N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide

N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 29350993) has the molecular formula C15H14F2N2O5S and a molecular weight of 372.35 g/mol. Its IUPAC name is N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID29350993
Molecular FormulaC15H14F2N2O5S
Molecular Weight372.35 g/mol
Exact Mass372.06
IUPAC NameN-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(OC(F)F)cc1
InChIInChI=1S/C15H14F2N2O5S/c1-10-2-5-12(19(20)21)8-14(10)25(22,23)18-9-11-3-6-13(7-4-11)24-15(16)17/h2-8,15,18H,9H2,1H3
InChIKeyGKAGXKQUYKFAPR-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

2,4-dichloro-N-[[4-(difluoromethoxy)phenyl]methyl]-5-methylbenzenesulfonamide
CID 3731125
N-[(4-imidazol-1-ylphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 43910093
2-methoxy-N-[(4-methylphenyl)methyl]-4-nitrobenzenesulfonamide
CID 39619479
2-methyl-5-nitro-N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]benzenesulfonamide
CID 26540010
2-[[4-(difluoromethoxy)phenyl]methylamino]-5-nitrobenzonitrile
CID 39772483
N-[(2-methoxyphenyl)methyl]-2-methyl-5-nitrobenzenesulfonamide
CID 26948552
2-methyl-5-nitro-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 103834036
N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 2961539
2-methyl-5-nitro-N-prop-2-enylbenzenesulfonamide
CID 14451036
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-[[3-(difluoromethoxy)phenyl]methyl]-4-methyl-3-nitrobenzenesulfonamide
CID 49457381
2-methyl-N-[(5-methyl-2-pyridinyl)methyl]-5-nitrobenzenesulfonamide
CID 162727235

Frequently Asked Questions

What is the IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide (CID 29350993) is N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)NCc1ccc(OC(F)F)cc1.
What is the InChIKey of N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is GKAGXKQUYKFAPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F2N2O5S/c1-10-2-5-12(19(20)21)8-14(10)25(22,23)18-9-11-3-6-13(7-4-11)24-15(16)17/h2-8,15,18H,9H2,1H3.
What are the key properties of N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-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-[[4-(difluoromethoxy)phenyl]methyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 29350993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).