N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide

C14H11ClF2N2O4S — CID 2920039

IUPACN-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(c1ccc(Cl)cc1)C(F)F
InChIInChI=1S/C14H11ClF2N2O4S/c1-9-2-5-12(19(20)21)8-13(9)24(22,23)18(14(16)17)11-6-3-10(15)4-7-11/h2-8,14H,1H3
InChIKeyULKRXVNTYONWGS-UHFFFAOYSA-N
MW376.77 g/mol
LogP3.97
Rot. Bonds5

About N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide

N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 2920039) has the molecular formula C14H11ClF2N2O4S and a molecular weight of 376.77 g/mol. Its IUPAC name is N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID2920039
Molecular FormulaC14H11ClF2N2O4S
Molecular Weight376.77 g/mol
Exact Mass376.01
IUPAC NameN-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(c1ccc(Cl)cc1)C(F)F
InChIInChI=1S/C14H11ClF2N2O4S/c1-9-2-5-12(19(20)21)8-13(9)24(22,23)18(14(16)17)11-6-3-10(15)4-7-11/h2-8,14H,1H3
InChIKeyULKRXVNTYONWGS-UHFFFAOYSA-N
XLogP3.97
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.77
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-chloro-4-methylphenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100538866
2-methyl-5-nitrobenzenesulfonyl chloride
CID 8457
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
N-(2-fluorophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 99580877
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-(2-methyl-5-nitrophenyl)propanamide
CID 126413908
2-(3-chloro-N-(2-methyl-5-nitrophenyl)sulfonylanilino)acetic acid
CID 100536739
N-(4-chloro-2-methylphenyl)-2-methyl-5-nitrobenzenesulfonamide
CID 21368314
N-ethyl-2-methyl-5-nitro-N-(4-propan-2-yloxyphenyl)benzenesulfonamide
CID 100540982
sodium 2-methyl-5-nitrobenzenesulfonic acid
CID 23718308
N-(2-bromophenyl)-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 100537727
methyl 4-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]benzoate
CID 100538012
2-methyl-2-[methyl-(2-methyl-5-nitrophenyl)sulfonylamino]propanoic acid
CID 62817268

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide (CID 2920039) is N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(c1ccc(Cl)cc1)C(F)F.
What is the InChIKey of N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ULKRXVNTYONWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClF2N2O4S/c1-9-2-5-12(19(20)21)8-13(9)24(22,23)18(14(16)17)11-6-3-10(15)4-7-11/h2-8,14H,1H3.
What are the key properties of N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide?
N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 376.77 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-N-(difluoromethyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2920039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).