N,N,2-trimethyl-5-nitrobenzenesulfonamide

C9H12N2O4S — CID 2921148

IUPACN,N,2-trimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIInChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
InChIKeyIFIUFCJFLGCQPH-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.15
Rot. Bonds3

About N,N,2-trimethyl-5-nitrobenzenesulfonamide

N,N,2-trimethyl-5-nitrobenzenesulfonamide (PubChem CID 2921148) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is N,N,2-trimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN,N,2-trimethyl-5-nitrobenzenesulfonamide
PubChem CID2921148
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC NameN,N,2-trimethyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C
InChIInChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3
InChIKeyIFIUFCJFLGCQPH-UHFFFAOYSA-N
XLogP1.15
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.15
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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Frequently Asked Questions

What is the IUPAC name of N,N,2-trimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N,N,2-trimethyl-5-nitrobenzenesulfonamide (CID 2921148) is N,N,2-trimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N,N,2-trimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N,N,2-trimethyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(C)C.
What is the InChIKey of N,N,2-trimethyl-5-nitrobenzenesulfonamide?
The InChIKey is IFIUFCJFLGCQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-7-4-5-8(11(12)13)6-9(7)16(14,15)10(2)3/h4-6H,1-3H3.
What are the key properties of N,N,2-trimethyl-5-nitrobenzenesulfonamide?
N,N,2-trimethyl-5-nitrobenzenesulfonamide has a molecular weight of 244.27 g/mol, XLogP of 1.15, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N,2-trimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2921148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).