N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide

C16H18N2O4S — CID 34107036

IUPACN,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4S/c1-12-8-9-13(2)16(10-12)23(21,22)17(3)11-14-6-4-5-7-15(14)18(19)20/h4-10H,11H2,1-3H3
InChIKeyWJFDGECFCYFEND-UHFFFAOYSA-N
MW334.40 g/mol
LogP3.03
Rot. Bonds5

About N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide

N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide (PubChem CID 34107036) has the molecular formula C16H18N2O4S and a molecular weight of 334.40 g/mol. Its IUPAC name is N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
PubChem CID34107036
Molecular FormulaC16H18N2O4S
Molecular Weight334.40 g/mol
Exact Mass334.10
IUPAC NameN,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
SMILESCc1ccc(C)c(S(=O)(=O)N(C)Cc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C16H18N2O4S/c1-12-8-9-13(2)16(10-12)23(21,22)17(3)11-14-6-4-5-7-15(14)18(19)20/h4-10H,11H2,1-3H3
InChIKeyWJFDGECFCYFEND-UHFFFAOYSA-N
XLogP3.03
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.40
LogP ≤ 53.03
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

4-methoxy-N-methyl-N-[(2-methylphenyl)methyl]-2-nitrobenzenesulfonamide
CID 31070036
N-[3-(dimethylsulfamoyl)-4-methylphenyl]-2-(2-nitrophenyl)acetamide
CID 25435774
2-methoxy-N,5-dimethyl-N-[(2-methylphenyl)methyl]benzenesulfonamide
CID 8796550
4-ethoxy-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107068
3-acetyl-N-methyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide
CID 34107028
(2-nitrophenyl)methyl 2,4-dimethylbenzenesulfonate
CID 174527331
N-[(2,3-dichlorophenyl)methyl]-N,2-dimethyl-3-nitrobenzenesulfonamide
CID 35302707
4-methyl-2-[(2-nitrophenyl)methyl]benzenesulfonic acid
CID 19386590
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 7891521
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
2-chloro-N-methyl-N-[(2-nitrophenyl)methyl]-1,3-thiazole-5-sulfonamide
CID 61045396
5-amino-N-[(2-chlorophenyl)methyl]-N,2-dimethylbenzenesulfonamide
CID 61105357

Frequently Asked Questions

What is the IUPAC name of N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide?
The IUPAC name of N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide (CID 34107036) is N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide?
The canonical SMILES for N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide is Cc1ccc(C)c(S(=O)(=O)N(C)Cc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide?
The InChIKey is WJFDGECFCYFEND-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O4S/c1-12-8-9-13(2)16(10-12)23(21,22)17(3)11-14-6-4-5-7-15(14)18(19)20/h4-10H,11H2,1-3H3.
What are the key properties of N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide?
N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide has a molecular weight of 334.40 g/mol, XLogP of 3.03, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,2,5-trimethyl-N-[(2-nitrophenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 34107036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).