N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide

C13H21N3O4S — CID 62144304

IUPACN-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-5-10(3)15(6-2)21(19,20)13-9-11(14-4)7-8-12(13)16(17)18/h7-10,14H,5-6H2,1-4H3
InChIKeyODLNXDXHWZLKCK-UHFFFAOYSA-N
MW315.40 g/mol
LogP2.45
Rot. Bonds7

About N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide

N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide (PubChem CID 62144304) has the molecular formula C13H21N3O4S and a molecular weight of 315.40 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide
PubChem CID62144304
Molecular FormulaC13H21N3O4S
Molecular Weight315.40 g/mol
Exact Mass315.13
IUPAC NameN-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1cc(NC)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H21N3O4S/c1-5-10(3)15(6-2)21(19,20)13-9-11(14-4)7-8-12(13)16(17)18/h7-10,14H,5-6H2,1-4H3
InChIKeyODLNXDXHWZLKCK-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-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62144145
N-butan-2-yl-N-ethyl-5-(ethylamino)-4-nitrothiophene-2-sulfonamide
CID 80730735
5-(methylamino)-2-nitro-N-pentylbenzenesulfonamide
CID 62162640
N-ethyl-N-methyl-2-nitro-5-(propylamino)benzenesulfonamide
CID 62142898
N-butan-2-yl-N-methyl-3-(methylamino)-4-nitrobenzenesulfonamide
CID 82854127
N-cyclopropyl-N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62143932
5-(ethylamino)-N-(2-methylpropyl)-2-nitrobenzenesulfonamide
CID 62150204
N,N-bis[(2S)-butan-2-yl]-2-nitrobenzenesulfonamide
CID 845097
N,N-di(butan-2-yl)-2-nitrobenzenesulfonamide
CID 2933512
N-tert-butyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62149483
N-benzyl-N-ethyl-4-(methylamino)-2-nitrobenzenesulfonamide
CID 113228650
N-ethyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62150565

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide?
The IUPAC name of N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide (CID 62144304) is N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide?
The canonical SMILES for N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide is CCC(C)N(CC)S(=O)(=O)c1cc(NC)ccc1[N+](=O)[O-].
What is the InChIKey of N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide?
The InChIKey is ODLNXDXHWZLKCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-5-10(3)15(6-2)21(19,20)13-9-11(14-4)7-8-12(13)16(17)18/h7-10,14H,5-6H2,1-4H3.
What are the key properties of N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide?
N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide 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-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide is sourced from PubChem (CID 62144304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).