N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide

C15H17N3O4S — CID 2920938

IUPACN-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(N(C)C)c1
InChIInChI=1S/C15H17N3O4S/c1-11-7-8-14(18(19)20)10-15(11)23(21,22)16-12-5-4-6-13(9-12)17(2)3/h4-10,16H,1-3H3
InChIKeyMJKQUPJBQNHNFV-UHFFFAOYSA-N
MW335.39 g/mol
LogP2.77
Rot. Bonds5

About N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide

N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 2920938) has the molecular formula C15H17N3O4S and a molecular weight of 335.39 g/mol. Its IUPAC name is N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID2920938
Molecular FormulaC15H17N3O4S
Molecular Weight335.39 g/mol
Exact Mass335.09
IUPAC NameN-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(N(C)C)c1
InChIInChI=1S/C15H17N3O4S/c1-11-7-8-14(18(19)20)10-15(11)23(21,22)16-12-5-4-6-13(9-12)17(2)3/h4-10,16H,1-3H3
InChIKeyMJKQUPJBQNHNFV-UHFFFAOYSA-N
XLogP2.77
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_H(6)', 'substructure': 'N/A'}, {'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-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide (CID 2920938) is N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)Nc1cccc(N(C)C)c1.
What is the InChIKey of N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is MJKQUPJBQNHNFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O4S/c1-11-7-8-14(18(19)20)10-15(11)23(21,22)16-12-5-4-6-13(9-12)17(2)3/h4-10,16H,1-3H3.
What are the key properties of N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 335.39 g/mol, XLogP of 2.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)phenyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 2920938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).