2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide

C11H17N3O4S — CID 155168019

IUPAC2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
SMILESCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC
InChIInChI=1S/C11H17N3O4S/c1-3-4-7-13-10-6-5-9(14(15)16)8-11(10)19(17,18)12-2/h5-6,8,12-13H,3-4,7H2,1-2H3
InChIKeyADWZESDEBPXJKY-UHFFFAOYSA-N
MW287.34 g/mol
LogP1.71
Rot. Bonds7

About 2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide

2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide (PubChem CID 155168019) has the molecular formula C11H17N3O4S and a molecular weight of 287.34 g/mol. Its IUPAC name is 2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
PubChem CID155168019
Molecular FormulaC11H17N3O4S
Molecular Weight287.34 g/mol
Exact Mass287.09
IUPAC Name2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide
SMILESCCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC
InChIInChI=1S/C11H17N3O4S/c1-3-4-7-13-10-6-5-9(14(15)16)8-11(10)19(17,18)12-2/h5-6,8,12-13H,3-4,7H2,1-2H3
InChIKeyADWZESDEBPXJKY-UHFFFAOYSA-N
XLogP1.71
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.34
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

N-butyl-2-ethylsulfonyl-4-nitroaniline
CID 165086267
N-butyl-2-(ethylamino)-5-nitrobenzenesulfonamide
CID 62148698
N-methyl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62150039
N-tert-butyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62148960
1-N-butyl-4-nitrobenzene-1,2-diamine
CID 15327518
2-ethyl-N-methyl-4-nitrobenzenesulfonamide
CID 158476793
N-butyl-2-methoxy-4-nitroaniline
CID 43720101
N,N-diethyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 60634187
N-cyclobutyl-5-nitro-2-(propylamino)benzenesulfonamide
CID 62415030
N-hexan-2-yl-2-(methylamino)-5-nitrobenzenesulfonamide
CID 62199906
4-nitro-2-(pentylamino)benzenesulfonamide
CID 133462528
2-iodo-4-nitro-N-octylaniline
CID 115568882

Frequently Asked Questions

What is the IUPAC name of 2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide (CID 155168019) is 2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide is CCCCNc1ccc([N+](=O)[O-])cc1S(=O)(=O)NC.
What is the InChIKey of 2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide?
The InChIKey is ADWZESDEBPXJKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N3O4S/c1-3-4-7-13-10-6-5-9(14(15)16)8-11(10)19(17,18)12-2/h5-6,8,12-13H,3-4,7H2,1-2H3.
What are the key properties of 2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide?
2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide has a molecular weight of 287.34 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(butylamino)-N-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 155168019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).