N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide

C14H14N2O4S — CID 3323652

IUPACN,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c1-11-8-9-13(10-14(11)16(17)18)21(19,20)15(2)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyYTSYXAJETUDLRT-UHFFFAOYSA-N
MW306.34 g/mol
LogP2.73
Rot. Bonds4

About N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide

N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide (PubChem CID 3323652) has the molecular formula C14H14N2O4S and a molecular weight of 306.34 g/mol. Its IUPAC name is N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide.

Molecular Properties

Compound NameN,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
PubChem CID3323652
Molecular FormulaC14H14N2O4S
Molecular Weight306.34 g/mol
Exact Mass306.07
IUPAC NameN,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H14N2O4S/c1-11-8-9-13(10-14(11)16(17)18)21(19,20)15(2)12-6-4-3-5-7-12/h3-10H,1-2H3
InChIKeyYTSYXAJETUDLRT-UHFFFAOYSA-N
XLogP2.73
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
N,4-dimethyl-3-nitro-N-(2-phenoxyphenyl)benzenesulfonamide
CID 60606577
N,2-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 2920408
4-methyl-3-nitro-N',N'-diphenylbenzenesulfonohydrazide
CID 3983594
N-(3-chloro-4-methoxyphenyl)-N,4-dimethyl-3-nitrobenzenesulfonamide
CID 99628913
methyl 3-[4-[methyl(phenyl)sulfamoyl]-2-nitrophenyl]-2-oxopropanoate
CID 71099945
N,4-dimethyl-3-nitro-N-pyrazin-2-ylbenzenesulfonamide
CID 99802703
4-methyl-3-nitro-N,N-dipropylbenzenesulfonamide
CID 2836740
1-methyl-2-nitro-4-phenylbenzene
CID 12909826
N-(3,4-difluorophenyl)-4-methyl-N-(4-methyl-3-nitrophenyl)sulfonyl-3-nitrobenzenesulfonamide
CID 3827402
methyl 2-methyl-5-[methyl(phenyl)sulfamoyl]benzoate
CID 95970846
3-fluoro-N-(3-fluorophenyl)-N-methyl-4-nitrobenzenesulfonamide
CID 75436098

Frequently Asked Questions

What is the IUPAC name of N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide?
The IUPAC name of N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide (CID 3323652) is N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide.
What is the SMILES notation for N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide?
The canonical SMILES for N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(C)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide?
The InChIKey is YTSYXAJETUDLRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O4S/c1-11-8-9-13(10-14(11)16(17)18)21(19,20)15(2)12-6-4-3-5-7-12/h3-10H,1-2H3.
What are the key properties of N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide?
N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide has a molecular weight of 306.34 g/mol, XLogP of 2.73, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,4-dimethyl-3-nitro-N-phenylbenzenesulfonamide is sourced from PubChem (CID 3323652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).