N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide

C13H21N3O4S — CID 62144793

IUPACN-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(CC)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-5-14-12-8-7-11(9-13(12)16(17)18)21(19,20)15(6-2)10(3)4/h7-10,14H,5-6H2,1-4H3
InChIKeyAULSLZUZWMILFU-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.45
Rot. Bonds7

About N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide

N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide (PubChem CID 62144793) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide.

Molecular Properties

Compound NameN-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
PubChem CID62144793
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
SMILESCCNc1ccc(S(=O)(=O)N(CC)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-5-14-12-8-7-11(9-13(12)16(17)18)21(19,20)15(6-2)10(3)4/h7-10,14H,5-6H2,1-4H3
InChIKeyAULSLZUZWMILFU-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

4-(ethylamino)-N-methyl-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62149032
4-(ethylamino)-N-(2-hydroxypropyl)-N-methyl-3-nitrobenzenesulfonamide
CID 62337410
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
N-ethyl-2-nitro-4-piperidin-1-ylsulfonylaniline
CID 3648122
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-(ethylamino)-N-(2-methoxypropyl)-3-nitrobenzenesulfonamide
CID 102700446
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate
CID 97099523
4-hydrazinyl-N-methyl-N-(2-methylbutyl)-3-nitrobenzenesulfonamide
CID 43296192
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
4-(2-aminoethylamino)-N,N-dimethyl-3-nitrobenzenesulfonamide
CID 43162671

Frequently Asked Questions

What is the IUPAC name of N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The IUPAC name of N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide (CID 62144793) is N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide.
What is the SMILES notation for N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The canonical SMILES for N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide is CCNc1ccc(S(=O)(=O)N(CC)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
The InChIKey is AULSLZUZWMILFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-5-14-12-8-7-11(9-13(12)16(17)18)21(19,20)15(6-2)10(3)4/h7-10,14H,5-6H2,1-4H3.
What are the key properties of N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide?
N-ethyl-4-(ethylamino)-3-nitro-N-propan-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-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide is sourced from PubChem (CID 62144793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).