N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide

C13H21N3O4S — CID 115993430

IUPACN-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-5-7-10(2)15(4)21(19,20)12-9-6-8-11(14-3)13(12)16(17)18/h6,8-10,14H,5,7H2,1-4H3
InChIKeyPWGHSGFFNOWEPH-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.45
Rot. Bonds7

About N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide

N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide (PubChem CID 115993430) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide
PubChem CID115993430
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide
SMILESCCCC(C)N(C)S(=O)(=O)c1cccc(NC)c1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-5-7-10(2)15(4)21(19,20)12-9-6-8-11(14-3)13(12)16(17)18/h6,8-10,14H,5,7H2,1-4H3
InChIKeyPWGHSGFFNOWEPH-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 ≤ 500315.40
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-ethyl-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675307
N-methyl-2-(methylamino)-4-nitro-N-pentan-2-ylbenzenesulfonamide
CID 62147014
N-(2-hydroxyethyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 112675323
N-(2-hydroxy-2-methylpropyl)-N-methyl-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993732
N,N-bis(2-hydroxyethyl)-3-(methylamino)-2-nitrobenzenesulfonamide
CID 115993466
N-methyl-3-methylsulfonyl-2-nitroaniline
CID 71377132
3-(methylamino)-N-(2-methylbutyl)-2-nitrobenzenesulfonamide
CID 115993594
N-butyl-3-(ethylamino)-N-methyl-2-nitrobenzenesulfonamide
CID 115993200
1-N-ethyl-3-N-methyl-2-nitro-3-N-pentan-2-ylbenzene-1,3-diamine
CID 80793409
1-N-methyl-3-N-(3-methylbutyl)-2-nitrobenzene-1,3-diamine
CID 80785885
3-(methylamino)-2-nitro-N-pentan-2-ylbenzamide
CID 115548112
1-N-methyl-3-N-[4-[methyl(propan-2-yl)amino]butyl]-2-nitrobenzene-1,3-diamine
CID 80796438

Frequently Asked Questions

What is the IUPAC name of N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide?
The IUPAC name of N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide (CID 115993430) is N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide?
The canonical SMILES for N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide is CCCC(C)N(C)S(=O)(=O)c1cccc(NC)c1[N+](=O)[O-].
What is the InChIKey of N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide?
The InChIKey is PWGHSGFFNOWEPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-5-7-10(2)15(4)21(19,20)12-9-6-8-11(14-3)13(12)16(17)18/h6,8-10,14H,5,7H2,1-4H3.
What are the key properties of N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide?
N-methyl-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide has a molecular weight of 315.40 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-3-(methylamino)-2-nitro-N-pentan-2-ylbenzenesulfonamide is sourced from PubChem (CID 115993430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).