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

C14H11ClF2N2O5S — CID 8514887

IUPAC3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClF2N2O5S/c1-8-12(15)6-11(7-13(8)19(20)21)25(22,23)18-9-2-4-10(5-3-9)24-14(16)17/h2-7,14,18H,1H3
InChIKeyJMALGKJCNPVRQC-UHFFFAOYSA-N
MW392.77 g/mol
LogP3.96
Rot. Bonds6

About 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 8514887) has the molecular formula C14H11ClF2N2O5S and a molecular weight of 392.77 g/mol. Its IUPAC name is 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide
PubChem CID8514887
Molecular FormulaC14H11ClF2N2O5S
Molecular Weight392.77 g/mol
Exact Mass392.00
IUPAC Name3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide
SMILESCc1c(Cl)cc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H11ClF2N2O5S/c1-8-12(15)6-11(7-13(8)19(20)21)25(22,23)18-9-2-4-10(5-3-9)24-14(16)17/h2-7,14,18H,1H3
InChIKeyJMALGKJCNPVRQC-UHFFFAOYSA-N
XLogP3.96
TPSA98.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.77
LogP ≤ 53.96
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'}

Analyze 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-4-methyl-5-nitro-N-[4-(phenylsulfamoyl)phenyl]benzenesulfonamide
CID 27993527
3-chloro-N-(6-methoxy-3-pyridinyl)-4-methyl-5-nitrobenzenesulfonamide
CID 18289582
3-chloro-N-(3-ethoxyphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 60534366
3-chloro-4-methyl-N-[4-(4-methyl-1,2,4-triazol-3-yl)phenyl]-5-nitrobenzenesulfonamide
CID 43069570
3-chloro-4-methyl-N-(3-methylsulfanylphenyl)-5-nitrobenzenesulfonamide
CID 27993350
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
N-(3-acetylphenyl)-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 33010320
3-chloro-4-methyl-5-nitro-N-(2-oxo-3H-1,3-benzothiazol-6-yl)benzenesulfonamide
CID 75534001
3-chloro-N-(2-methoxy-5-methylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8513789
N-[4-(difluoromethoxy)phenyl]-3,4-difluorobenzenesulfonamide
CID 8504738
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892
3-chloro-N-[3-fluoro-4-(1,2,4-triazol-1-yl)phenyl]-4-methyl-5-nitrobenzenesulfonamide
CID 47783759

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide (CID 8514887) is 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide is Cc1c(Cl)cc(S(=O)(=O)Nc2ccc(OC(F)F)cc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is JMALGKJCNPVRQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O5S/c1-8-12(15)6-11(7-13(8)19(20)21)25(22,23)18-9-2-4-10(5-3-9)24-14(16)17/h2-7,14,18H,1H3.
What are the key properties of 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 392.77 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[4-(difluoromethoxy)phenyl]-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 8514887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).