N-butyl-2-ethylsulfonyl-4-nitroaniline

C12H18N2O4S — CID 165086267

IUPACN-butyl-2-ethylsulfonyl-4-nitroaniline
SMILESCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)CC
InChIInChI=1S/C12H18N2O4S/c1-3-5-8-13-11-7-6-10(14(15)16)9-12(11)19(17,18)4-2/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyVYNKBOXMXOUWBA-UHFFFAOYSA-N
MW286.35 g/mol
LogP2.60
Rot. Bonds7

About N-butyl-2-ethylsulfonyl-4-nitroaniline

N-butyl-2-ethylsulfonyl-4-nitroaniline (PubChem CID 165086267) has the molecular formula C12H18N2O4S and a molecular weight of 286.35 g/mol. Its IUPAC name is N-butyl-2-ethylsulfonyl-4-nitroaniline.

Molecular Properties

Compound NameN-butyl-2-ethylsulfonyl-4-nitroaniline
PubChem CID165086267
Molecular FormulaC12H18N2O4S
Molecular Weight286.35 g/mol
Exact Mass286.10
IUPAC NameN-butyl-2-ethylsulfonyl-4-nitroaniline
SMILESCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)CC
InChIInChI=1S/C12H18N2O4S/c1-3-5-8-13-11-7-6-10(14(15)16)9-12(11)19(17,18)4-2/h6-7,9,13H,3-5,8H2,1-2H3
InChIKeyVYNKBOXMXOUWBA-UHFFFAOYSA-N
XLogP2.60
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.35
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
CID 155168019
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528
2-[2-(3-aminopropylamino)-5-nitrophenyl]sulfonylethanol
CID 19838501
2-iodo-4-nitro-N-octylaniline
CID 115568882
N-heptyl-2-methyl-5-nitroaniline
CID 43718518
2-methyl-5-nitro-N-octylaniline
CID 43718449
2-fluoro-5-nitro-N-pentylaniline
CID 43718990

Frequently Asked Questions

What is the IUPAC name of N-butyl-2-ethylsulfonyl-4-nitroaniline?
The IUPAC name of N-butyl-2-ethylsulfonyl-4-nitroaniline (CID 165086267) is N-butyl-2-ethylsulfonyl-4-nitroaniline.
What is the SMILES notation for N-butyl-2-ethylsulfonyl-4-nitroaniline?
The canonical SMILES for N-butyl-2-ethylsulfonyl-4-nitroaniline is CCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)CC.
What is the InChIKey of N-butyl-2-ethylsulfonyl-4-nitroaniline?
The InChIKey is VYNKBOXMXOUWBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O4S/c1-3-5-8-13-11-7-6-10(14(15)16)9-12(11)19(17,18)4-2/h6-7,9,13H,3-5,8H2,1-2H3.
What are the key properties of N-butyl-2-ethylsulfonyl-4-nitroaniline?
N-butyl-2-ethylsulfonyl-4-nitroaniline has a molecular weight of 286.35 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-2-ethylsulfonyl-4-nitroaniline is sourced from PubChem (CID 165086267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).