N-butyl-N-ethyl-2-nitrobenzenesulfonamide

C12H18N2O4S — CID 2163971

IUPACN-butyl-N-ethyl-2-nitrobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-3-5-10-13(4-2)19(17,18)12-9-7-6-8-11(12)14(15)16/h6-9H,3-5,10H2,1-2H3
InChIKeyHCRRIPHNLYGMOH-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.41
Rot. Bonds7

About N-butyl-N-ethyl-2-nitrobenzenesulfonamide

N-butyl-N-ethyl-2-nitrobenzenesulfonamide (PubChem CID 2163971) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-butyl-N-ethyl-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-butyl-N-ethyl-2-nitrobenzenesulfonamide
PubChem CID2163971
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-butyl-N-ethyl-2-nitrobenzenesulfonamide
SMILESCCCCN(CC)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O4S/c1-3-5-10-13(4-2)19(17,18)12-9-7-6-8-11(12)14(15)16/h6-9H,3-5,10H2,1-2H3
InChIKeyHCRRIPHNLYGMOH-UHFFFAOYSA-N
XLogP2.41
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-Nitrobenzenesulfonyl chloride
CID 15540
1-Methyl-4-[(4-nitrophenyl)sulfonyl]piperazine
CID 796442
1-((3-Nitrophenyl)sulfonyl)pyrrolidine
CID 247203
2-Nitrobenzenesulfonamide
CID 138510
4-[(2-Nitrophenyl)sulfonyl]thiomorpholine
CID 700248
N-Hydroxy-2-nitrobenzenesulfonamide
CID 23645544
2-Methyl-1-(4-nitrophenyl)sulfonylpiperidine
CID 2842827
N-Methyl-4-nitrobenzenesulfonamide
CID 232993
Benzenesulfonamide, 2-amino-N-ethyl-5-nitro-N-phenyl-
CID 67001
1-(3-Nitrophenylsulfonyl)piperidine
CID 300664
(4-nitrophenyl)sulfonyl N,N-diethylcarbamodithioate
CID 394913
(2-nitrophenyl)sulfonyl N,N-diethylcarbamodithioate
CID 394914

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-2-nitrobenzenesulfonamide?
The IUPAC name of N-butyl-N-ethyl-2-nitrobenzenesulfonamide (CID 2163971) is N-butyl-N-ethyl-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-butyl-N-ethyl-2-nitrobenzenesulfonamide?
The canonical SMILES for N-butyl-N-ethyl-2-nitrobenzenesulfonamide is CCCCN(CC)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-butyl-N-ethyl-2-nitrobenzenesulfonamide?
The InChIKey is HCRRIPHNLYGMOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-5-10-13(4-2)19(17,18)12-9-7-6-8-11(12)14(15)16/h6-9H,3-5,10H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-2-nitrobenzenesulfonamide?
N-butyl-N-ethyl-2-nitrobenzenesulfonamide has a molecular weight of 286.35 g/mol, XLogP of 2.41, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-2-nitrobenzenesulfonamide is sourced from PubChem (CID 2163971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).