N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide

C9H12N2O4S — CID 60640719

IUPACN-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C9H12N2O4S/c1-6-4-8(10-16(3,14)15)9(11(12)13)5-7(6)2/h4-5,10H,1-3H3
InChIKeyQZDOYTFOBNVWKF-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.58
Rot. Bonds3

About N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide

N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide (PubChem CID 60640719) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide
PubChem CID60640719
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC NameN-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide
SMILESCc1cc(NS(C)(=O)=O)c([N+](=O)[O-])cc1C
InChIInChI=1S/C9H12N2O4S/c1-6-4-8(10-16(3,14)15)9(11(12)13)5-7(6)2/h4-5,10H,1-3H3
InChIKeyQZDOYTFOBNVWKF-UHFFFAOYSA-N
XLogP1.58
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.27
LogP ≤ 51.58
H-Bond Donors ≤ 51
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-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide (CID 60640719) is N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide is Cc1cc(NS(C)(=O)=O)c([N+](=O)[O-])cc1C.
What is the InChIKey of N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide?
The InChIKey is QZDOYTFOBNVWKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-6-4-8(10-16(3,14)15)9(11(12)13)5-7(6)2/h4-5,10H,1-3H3.
What are the key properties of N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide?
N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide has a molecular weight of 244.27 g/mol, XLogP of 1.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 60640719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).