N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide

C12H19N3O4S — CID 106335376

IUPACN,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
SMILESCc1ccc(CNCCS(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-10-4-5-11(8-12(10)15(16)17)9-13-6-7-20(18,19)14(2)3/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyVQJOEMMHNYGCMI-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.88
Rot. Bonds7

About N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide

N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide (PubChem CID 106335376) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
PubChem CID106335376
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC NameN,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
SMILESCc1ccc(CNCCS(=O)(=O)N(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S/c1-10-4-5-11(8-12(10)15(16)17)9-13-6-7-20(18,19)14(2)3/h4-5,8,13H,6-7,9H2,1-3H3
InChIKeyVQJOEMMHNYGCMI-UHFFFAOYSA-N
XLogP0.88
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335309
N,N-dimethyl-2-[(4-methylphenyl)methylamino]ethanesulfonamide
CID 106335849
2-[(4-bromo-2-nitrophenyl)methylamino]-N,N-dimethylethanesulfonamide
CID 106335284
3,3,3-trifluoro-N-[(4-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 63226216
N'-[(4-methyl-3-nitrophenyl)methyl]butane-1,4-diamine
CID 60895806
5-[(4-methyl-3-nitrophenyl)methylamino]pentan-1-ol
CID 107303000
N-[(4-methyl-3-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 43222729
2-[(4-methyl-3-nitrophenyl)methylamino]acetic acid
CID 43774185
3-methyl-N-[(4-methyl-3-nitrophenyl)methyl]-2-propan-2-ylbutan-1-amine
CID 102904591
2-methyl-N-[(4-methyl-3-nitrophenyl)methyl]prop-2-en-1-amine
CID 114615877
N-[(2-chlorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)methanamine
CID 43222892
N,N-dimethyl-1-(4-methyl-3-nitrophenyl)methanamine
CID 58723694

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide?
The IUPAC name of N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide (CID 106335376) is N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide?
The canonical SMILES for N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide is Cc1ccc(CNCCS(=O)(=O)N(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide?
The InChIKey is VQJOEMMHNYGCMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-10-4-5-11(8-12(10)15(16)17)9-13-6-7-20(18,19)14(2)3/h4-5,8,13H,6-7,9H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide?
N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide has a molecular weight of 301.37 g/mol, XLogP of 0.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 106335376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).