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

C13H21N3O4S — CID 62144145

IUPACN-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C13H21N3O4S/c1-5-10(3)15(6-2)21(19,20)13-9-11(16(17)18)7-8-12(13)14-4/h7-10,14H,5-6H2,1-4H3
InChIKeyABXWRISVRQHJBE-UHFFFAOYSA-N
MW315.39 g/mol
LogP2.45
Rot. Bonds7

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

N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide (PubChem CID 62144145) has the molecular formula C13H21N3O4S and a molecular weight of 315.39 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
PubChem CID62144145
Molecular FormulaC13H21N3O4S
Molecular Weight315.39 g/mol
Exact Mass315.13
IUPAC NameN-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide
SMILESCCC(C)N(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC
InChIInChI=1S/C13H21N3O4S/c1-5-10(3)15(6-2)21(19,20)13-9-11(16(17)18)7-8-12(13)14-4/h7-10,14H,5-6H2,1-4H3
InChIKeyABXWRISVRQHJBE-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)-5-nitro-N-pentan-3-ylbenzenesulfonamide
CID 62146287
N-(1-hydroxypropan-2-yl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 104554212
2-(methylamino)-5-nitro-N,N-dipropylbenzenesulfonamide
CID 62150589
N-butan-2-yl-N-ethyl-5-(methylamino)-2-nitrobenzenesulfonamide
CID 62144304
N-(2,2-dimethylpropyl)-N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62153273
N-[2-(dimethylamino)propyl]-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62158813
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
N-ethyl-2-(methylamino)-5-methylsulfonyl-N-propan-2-ylbenzenesulfonamide
CID 62142912
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62199906
2-(ethylamino)-N,N-dimethyl-5-nitrobenzenesulfonamide
CID 62148765
2-[[ethyl(2-methylbutyl)amino]methyl]-N-methyl-4-nitroaniline
CID 79481333

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide?
The IUPAC name of N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide (CID 62144145) is N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide?
The canonical SMILES for N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide is CCC(C)N(CC)S(=O)(=O)c1cc([N+](=O)[O-])ccc1NC.
What is the InChIKey of N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide?
The InChIKey is ABXWRISVRQHJBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O4S/c1-5-10(3)15(6-2)21(19,20)13-9-11(16(17)18)7-8-12(13)14-4/h7-10,14H,5-6H2,1-4H3.
What are the key properties of N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide?
N-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide 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-butan-2-yl-N-ethyl-2-(methylamino)-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62144145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).