3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide

C10H15N3O4S2 — CID 112675350

IUPAC3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S2/c1-12(6-7-18-2)19(16,17)9-5-3-4-8(11)10(9)13(14)15/h3-5H,6-7,11H2,1-2H3
InChIKeyZPFREDSBYLXTBQ-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.16
Rot. Bonds6

About 3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide

3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide (PubChem CID 112675350) has the molecular formula C10H15N3O4S2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
PubChem CID112675350
Molecular FormulaC10H15N3O4S2
Molecular Weight305.38 g/mol
Exact Mass305.05
IUPAC Name3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C10H15N3O4S2/c1-12(6-7-18-2)19(16,17)9-5-3-4-8(11)10(9)13(14)15/h3-5H,6-7,11H2,1-2H3
InChIKeyZPFREDSBYLXTBQ-UHFFFAOYSA-N
XLogP1.16
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675251
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993611
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
CID 115993796
3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675324
3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993477
2-amino-3-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656609
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
CID 112664013
2-hydrazinyl-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112661404
N-butyl-3-fluoro-N-methyl-2-nitrobenzenesulfonamide
CID 112686204
potassium 3-amino-2-nitrobenzenesulfonate
CID 101305376

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide (CID 112675350) is 3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide is CSCCN(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide?
The InChIKey is ZPFREDSBYLXTBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S2/c1-12(6-7-18-2)19(16,17)9-5-3-4-8(11)10(9)13(14)15/h3-5H,6-7,11H2,1-2H3.
What are the key properties of 3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide?
3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide has a molecular weight of 305.38 g/mol, XLogP of 1.16, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 112675350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).