3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide

C10H15N3O4S2 — CID 112664013

IUPAC3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H15N3O4S2/c1-12(5-6-18-2)19(16,17)8-3-4-10(13(14)15)9(11)7-8/h3-4,7H,5-6,11H2,1-2H3
InChIKeyRPUAXBYIVHMUNS-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.16
Rot. Bonds6

About 3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide

3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide (PubChem CID 112664013) 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)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
PubChem CID112664013
Molecular FormulaC10H15N3O4S2
Molecular Weight305.38 g/mol
Exact Mass305.05
IUPAC Name3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
SMILESCSCCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1
InChIInChI=1S/C10H15N3O4S2/c1-12(5-6-18-2)19(16,17)8-3-4-10(13(14)15)9(11)7-8/h3-4,7H,5-6,11H2,1-2H3
InChIKeyRPUAXBYIVHMUNS-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,4-dimethyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112656600
N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 115573675
3-amino-N-(cyclopentylmethyl)-N-methyl-4-nitrobenzenesulfonamide
CID 82846072
3-amino-N-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
CID 112675350
3-amino-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82846246
3-amino-N-butyl-N-ethyl-4-nitrobenzenesulfonamide
CID 82855298
4-amino-N-ethyl-N-methyl-3-nitrobenzenesulfonamide
CID 43263670
3-(aminomethyl)-4-fluoro-N-methyl-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 112667293
3-amino-N-(1-methoxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 82845812
4-amino-N-(2-ethoxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 81057984
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659
N-(2-aminoethyl)-4-fluoro-N-methyl-3-nitrobenzenesulfonamide
CID 62687899

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide (CID 112664013) is 3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide is CSCCN(C)S(=O)(=O)c1ccc([N+](=O)[O-])c(N)c1.
What is the InChIKey of 3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide?
The InChIKey is RPUAXBYIVHMUNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15N3O4S2/c1-12(5-6-18-2)19(16,17)8-3-4-10(13(14)15)9(11)7-8/h3-4,7H,5-6,11H2,1-2H3.
What are the key properties of 3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide?
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-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)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 112664013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).