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

C11H17N3O4S — CID 106335309

IUPACN,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-13(2)19(17,18)7-6-12-9-10-4-3-5-11(8-10)14(15)16/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyCITKDNUAKDLABT-UHFFFAOYSA-N
MW287.34 g/mol
LogP0.58
Rot. Bonds7

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

N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide (PubChem CID 106335309) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
PubChem CID106335309
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC NameN,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide
SMILESCN(C)S(=O)(=O)CCNCc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H17N3O4S/c1-13(2)19(17,18)7-6-12-9-10-4-3-5-11(8-10)14(15)16/h3-5,8,12H,6-7,9H2,1-2H3
InChIKeyCITKDNUAKDLABT-UHFFFAOYSA-N
XLogP0.58
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 50.58
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

3-ethylsulfonyl-N-[(3-nitrophenyl)methyl]propan-1-amine
CID 65092733
N,N-dimethyl-2-[(4-methyl-3-nitrophenyl)methylamino]ethanesulfonamide
CID 106335376
N'-cyclopropyl-N'-methyl-N-[(3-nitrophenyl)methyl]ethane-1,2-diamine
CID 62976814
N-[(3-nitrophenyl)methyl]pent-3-yn-1-amine
CID 104806773
N-[(3-nitrophenyl)methyl]methanesulfonamide
CID 47454245
N'-[(3-nitrophenyl)methyl]butane-1,4-diamine
CID 60893430
N-[(3-nitrophenyl)methyl]pent-4-yn-1-amine
CID 115656507
4-[2-[(3-nitrophenyl)methylamino]ethyl]benzenesulfonamide;hydrochloride
CID 17294132
3-methylsulfanyl-N-[(3-nitrophenyl)methyl]butan-1-amine
CID 115604358
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
N-[(3-nitrophenyl)methyl]hex-5-yn-1-amine
CID 75379599
2-(4-chlorophenyl)-N-[(3-nitrophenyl)methyl]ethanamine
CID 2063812

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide?
The IUPAC name of N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide (CID 106335309) is N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide.
What is the SMILES notation for N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide?
The canonical SMILES for N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide is CN(C)S(=O)(=O)CCNCc1cccc([N+](=O)[O-])c1.
What is the InChIKey of N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide?
The InChIKey is CITKDNUAKDLABT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-13(2)19(17,18)7-6-12-9-10-4-3-5-11(8-10)14(15)16/h3-5,8,12H,6-7,9H2,1-2H3.
What are the key properties of N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide?
N,N-dimethyl-2-[(3-nitrophenyl)methylamino]ethanesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 0.58, 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-[(3-nitrophenyl)methylamino]ethanesulfonamide is sourced from PubChem (CID 106335309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).