N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide

C13H21N3O4S — CID 62147014

IUPACN-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1NC
InChIInChI=1S/C13H21N3O4S/c1-5-6-10(2)15(4)21(19,20)13-8-7-11(16(17)18)9-12(13)14-3/h7-10,14H,5-6H2,1-4H3
InChIKeyMPZLPRLVCKOQDE-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.45
Rot. Bonds7

About N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide

N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide (PubChem CID 62147014) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
PubChem CID62147014
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1NC
InChIInChI=1S/C13H21N3O4S/c1-5-6-10(2)15(4)21(19,20)13-8-7-11(16(17)18)9-12(13)14-3/h7-10,14H,5-6H2,1-4H3
InChIKeyMPZLPRLVCKOQDE-UHFFFAOYSA-N
XLogP2.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.39
LogP ≤ 52.45
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'}

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Related Compounds

N-methyl-2-(methylamino)-N-(3-methylbutan-2-yl)-4-nitrobenzenesulfonamide
CID 62145933
2-(ethylamino)-N-methyl-4-nitro-N-propan-2-ylbenzenesulfonamide
CID 62150954
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212
N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide
CID 115993430
2-(ethylamino)-N-(1-hydroxypropan-2-yl)-N-methyl-4-nitrobenzenesulfonamide
CID 104554239
N,N-bis(cyanomethyl)-2-(methylamino)-4-nitrobenzenesulfonamide
CID 62162479
N-methyl-2-(methylamino)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62146287
2-(methylamino)-4-nitrobenzenesulfonamide
CID 62144576
N-(1-aminopropan-2-yl)-N,2-dimethyl-4-nitrobenzenesulfonamide;hydrochloride
CID 119982869
3-hydrazinyl-N-methyl-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 82847669
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62144145

Frequently Asked Questions

What is the IUPAC name of N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide (CID 62147014) is N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1ccc([N+](=O)[O-])cc1NC.
What is the InChIKey of N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is MPZLPRLVCKOQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-5-6-10(2)15(4)21(19,20)13-8-7-11(16(17)18)9-12(13)14-3/h7-10,14H,5-6H2,1-4H3.
What are the key properties of N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide?
N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 315.39 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 62147014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).