3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide

C12H19N3O4S2 — CID 115993796

IUPAC3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S2/c1-4-9(8-20-3)14(2)21(18,19)11-7-5-6-10(13)12(11)15(16)17/h5-7,9H,4,8,13H2,1-3H3
InChIKeyRPWOYQQLJRIBQJ-UHFFFAOYSA-N
MW333.44 g/mol
LogP1.94
Rot. Bonds7

About 3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide

3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide (PubChem CID 115993796) has the molecular formula C12H19N3O4S2 and a molecular weight of 333.44 g/mol. Its IUPAC name is 3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
PubChem CID115993796
Molecular FormulaC12H19N3O4S2
Molecular Weight333.44 g/mol
Exact Mass333.08
IUPAC Name3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide
SMILESCCC(CSC)N(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N3O4S2/c1-4-9(8-20-3)14(2)21(18,19)11-7-5-6-10(13)12(11)15(16)17/h5-7,9H,4,8,13H2,1-3H3
InChIKeyRPWOYQQLJRIBQJ-UHFFFAOYSA-N
XLogP1.94
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.44
LogP ≤ 51.94
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-methyl-N-(2-methylsulfanylethyl)-2-nitrobenzenesulfonamide
CID 112675350
2-amino-N,4-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656640
3-amino-N-(2,2-dimethylpropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993546
3-amino-N-cyclopropyl-N-methyl-2-nitrobenzenesulfonamide
CID 112675309
3-amino-2-nitro-N-pentan-3-ylbenzenesulfonamide
CID 112675281
3-amino-N-(cyclopropylmethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675324
3-amino-N-(2-cyanopropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993477
3-amino-N-(2-cyanoethyl)-N-methyl-2-nitrobenzenesulfonamide
CID 112675251
3-amino-N-(3-methoxypropyl)-N-methyl-2-nitrobenzenesulfonamide
CID 115993611
4-chloro-N-methyl-N-(1-methylsulfanylbutan-2-yl)-3-nitrobenzenesulfonamide
CID 115985768
1-(2-aminophenyl)-N-methyl-N-(1-methylsulfanylbutan-2-yl)methanesulfonamide
CID 112656646
5-amino-N,2-dimethyl-N-(1-methylsulfanylbutan-2-yl)benzenesulfonamide
CID 112656623

Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide?
The IUPAC name of 3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide (CID 115993796) is 3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide.
What is the SMILES notation for 3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide?
The canonical SMILES for 3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide is CCC(CSC)N(C)S(=O)(=O)c1cccc(N)c1[N+](=O)[O-].
What is the InChIKey of 3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide?
The InChIKey is RPWOYQQLJRIBQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S2/c1-4-9(8-20-3)14(2)21(18,19)11-7-5-6-10(13)12(11)15(16)17/h5-7,9H,4,8,13H2,1-3H3.
What are the key properties of 3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide?
3-amino-N-methyl-N-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide has a molecular weight of 333.44 g/mol, XLogP of 1.94, 7 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-(1-methylsulfanylbutan-2-yl)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 115993796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).