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

C11H17N3O4S2 — CID 115573675

IUPACN-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(C)CCSC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S2/c1-12-10-5-4-9(8-11(10)14(15)16)20(17,18)13(2)6-7-19-3/h4-5,8,12H,6-7H2,1-3H3
InChIKeyXXEVLVLBDMULNU-UHFFFAOYSA-N
MW319.41 g/mol
LogP1.62
Rot. Bonds7

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

N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide (PubChem CID 115573675) has the molecular formula C11H17N3O4S2 and a molecular weight of 319.41 g/mol. Its IUPAC name is N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
PubChem CID115573675
Molecular FormulaC11H17N3O4S2
Molecular Weight319.41 g/mol
Exact Mass319.07
IUPAC NameN-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
SMILESCNc1ccc(S(=O)(=O)N(C)CCSC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H17N3O4S2/c1-12-10-5-4-9(8-11(10)14(15)16)20(17,18)13(2)6-7-19-3/h4-5,8,12H,6-7H2,1-3H3
InChIKeyXXEVLVLBDMULNU-UHFFFAOYSA-N
XLogP1.62
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.41
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(3-methoxypropyl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 60779176
3-amino-N-methyl-N-(2-methylsulfanylethyl)-4-nitrobenzenesulfonamide
CID 112664013
4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide
CID 63961223
N-methyl-4-(methylamino)-N-[(2-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 7891521
N-methyl-2-(methylamino)-N-(2-methylsulfanylethyl)quinoline-6-sulfonamide
CID 115987134
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
N-methyl-3-(methylamino)-N-(2-methylsulfanylethyl)benzenesulfonamide
CID 114263597
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N-cyclopropyl-N-(2-hydroxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62151398
4-hydroxy-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzenesulfonamide
CID 60961659

Frequently Asked Questions

What is the IUPAC name of N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide (CID 115573675) is N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide is CNc1ccc(S(=O)(=O)N(C)CCSC)cc1[N+](=O)[O-].
What is the InChIKey of N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide?
The InChIKey is XXEVLVLBDMULNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S2/c1-12-10-5-4-9(8-11(10)14(15)16)20(17,18)13(2)6-7-19-3/h4-5,8,12H,6-7H2,1-3H3.
What are the key properties of N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide?
N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide has a molecular weight of 319.41 g/mol, XLogP of 1.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-4-(methylamino)-N-(2-methylsulfanylethyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 115573675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).