N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide

C9H12N2O4S — CID 2972028

IUPACN-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(C)c1NS(C)(=O)=O
InChIInChI=1S/C9H12N2O4S/c1-6-4-8(11(12)13)5-7(2)9(6)10-16(3,14)15/h4-5,10H,1-3H3
InChIKeyGKQOHMCDLAKXQD-UHFFFAOYSA-N
MW244.27 g/mol
LogP1.58
Rot. Bonds3

About N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide

N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide (PubChem CID 2972028) has the molecular formula C9H12N2O4S and a molecular weight of 244.27 g/mol. Its IUPAC name is N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide
PubChem CID2972028
Molecular FormulaC9H12N2O4S
Molecular Weight244.27 g/mol
Exact Mass244.05
IUPAC NameN-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide
SMILESCc1cc([N+](=O)[O-])cc(C)c1NS(C)(=O)=O
InChIInChI=1S/C9H12N2O4S/c1-6-4-8(11(12)13)5-7(2)9(6)10-16(3,14)15/h4-5,10H,1-3H3
InChIKeyGKQOHMCDLAKXQD-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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Related Compounds

N-(2-fluoro-6-methyl-4-nitrophenyl)-4-methylbenzenesulfonamide
CID 169371685
4-(methanesulfonamido)-3,5-dimethylbenzenesulfonic acid
CID 14317961
2,6-dimethyl-4-nitrobenzenesulfonohydrazide
CID 70663598
N-(4,5-dimethyl-2-nitrophenyl)methanesulfonamide
CID 60640719
2,6-dimethyl-4-nitrophenolate
CID 6993803
N-[3-[(2,6-dimethyl-4-nitrobenzoyl)amino]-2,4,6-trimethylphenyl]-2,6-dimethyl-4-nitrobenzamide
CID 176910821
N,2,3-trimethyl-5-nitrobenzenesulfonamide
CID 26527022
(2,6-dimethyl-4-nitrophenyl)thiourea
CID 169356550
4-nitro-N-(2,3,4,6-tetramethylphenyl)benzenesulfonamide
CID 101434437
4-nitro-N-(2,3,5,6-tetramethylphenyl)benzenesulfonamide
CID 101434435
N-tert-butyl-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 17410019
N-methylsulfonyl-3,5-dinitrobenzamide
CID 90139670

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide (CID 2972028) is N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide is Cc1cc([N+](=O)[O-])cc(C)c1NS(C)(=O)=O.
What is the InChIKey of N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide?
The InChIKey is GKQOHMCDLAKXQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4S/c1-6-4-8(11(12)13)5-7(2)9(6)10-16(3,14)15/h4-5,10H,1-3H3.
What are the key properties of N-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide?
N-(2,6-dimethyl-4-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-(2,6-dimethyl-4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 2972028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).