N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide

C13H21N3O4S — CID 62144129

IUPACN-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCCN(CC(C)C)S(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O4S/c1-5-15(9-10(2)3)21(19,20)11-6-7-12(14-4)13(8-11)16(17)18/h6-8,10,14H,5,9H2,1-4H3
InChIKeyDSYDWLJSGNMZGH-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.30
Rot. Bonds7

About N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide

N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide (PubChem CID 62144129) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
PubChem CID62144129
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
SMILESCCN(CC(C)C)S(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C13H21N3O4S/c1-5-15(9-10(2)3)21(19,20)11-6-7-12(14-4)13(8-11)16(17)18/h6-8,10,14H,5,9H2,1-4H3
InChIKeyDSYDWLJSGNMZGH-UHFFFAOYSA-N
XLogP2.30
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 ≤ 52.30
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'}

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Related Compounds

N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
N,N-bis(cyanomethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62162655
N-(1-cyanopropan-2-yl)-N-methyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 63228502
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
4-(methylamino)-N-(4-methylpentyl)-3-nitrobenzenesulfonamide
CID 63002612
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 133362233
4-[[(1R)-1-(3,4-difluorophenyl)ethyl]amino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9107680
N,N-diethyl-4-(2-methylpropoxy)-3-nitrobenzenesulfonamide
CID 7680375
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793
N-ethyl-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62150216
N-[5-(diethylsulfamoyl)-2-methoxyphenyl]-4-(methylamino)-3-nitrobenzamide
CID 4802800

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide?
The IUPAC name of N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide (CID 62144129) is N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide?
The canonical SMILES for N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide is CCN(CC(C)C)S(=O)(=O)c1ccc(NC)c([N+](=O)[O-])c1.
What is the InChIKey of N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide?
The InChIKey is DSYDWLJSGNMZGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-5-15(9-10(2)3)21(19,20)11-6-7-12(14-4)13(8-11)16(17)18/h6-8,10,14H,5,9H2,1-4H3.
What are the key properties of N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide?
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide has a molecular weight of 315.40 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide is sourced from PubChem (CID 62144129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).