N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide

C13H21N3O4S — CID 62145933

IUPACN-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)C(C)C
InChIInChI=1S/C13H21N3O4S/c1-9(2)10(3)15(5)21(19,20)13-7-6-11(16(17)18)8-12(13)14-4/h6-10,14H,1-5H3
InChIKeyIWOCGWFYIBDMCJ-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.30
Rot. Bonds6

About N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide

N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide (PubChem CID 62145933) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
PubChem CID62145933
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
SMILESCNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)C(C)C
InChIInChI=1S/C13H21N3O4S/c1-9(2)10(3)15(5)21(19,20)13-7-6-11(16(17)18)8-12(13)14-4/h6-10,14H,1-5H3
InChIKeyIWOCGWFYIBDMCJ-UHFFFAOYSA-N
XLogP2.30
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.40
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 62147014
2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62162479
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212
2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 104554239
N-methyl-2-(methylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62146287
2-hydrazinyl-N,N-dimethyl-4-nitrobenzenesulfonamide
CID 43142166
N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62153273
N-(1-methoxypropan-2-yl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62163370
N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62144145
N,N,2-trimethyl-4-nitrobenzenesulfonamide
CID 37477641

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide (CID 62145933) is N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide is CNc1cc([N+](=O)[O-])ccc1S(=O)(=O)N(C)C(C)C(C)C.
What is the InChIKey of N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide?
The InChIKey is IWOCGWFYIBDMCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-9(2)10(3)15(5)21(19,20)13-7-6-11(16(17)18)8-12(13)14-4/h6-10,14H,1-5H3.
What are the key properties of N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide?
N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 62145933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).