2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide

C12H20N4O4S — CID 62157894

IUPAC2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide
SMILESCN(C)CCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H20N4O4S/c1-15(2)8-4-3-7-14-21(19,20)12-9-10(16(17)18)5-6-11(12)13/h5-6,9,14H,3-4,7-8,13H2,1-2H3
InChIKeyWLMSXOBTUDXAKP-UHFFFAOYSA-N
MW316.38 g/mol
LogP0.80
Rot. Bonds8

About 2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide

2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide (PubChem CID 62157894) has the molecular formula C12H20N4O4S and a molecular weight of 316.38 g/mol. Its IUPAC name is 2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide
PubChem CID62157894
Molecular FormulaC12H20N4O4S
Molecular Weight316.38 g/mol
Exact Mass316.12
IUPAC Name2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide
SMILESCN(C)CCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C12H20N4O4S/c1-15(2)8-4-3-7-14-21(19,20)12-9-10(16(17)18)5-6-11(12)13/h5-6,9,14H,3-4,7-8,13H2,1-2H3
InChIKeyWLMSXOBTUDXAKP-UHFFFAOYSA-N
XLogP0.80
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.38
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
CID 23322298
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide;hydrochloride
CID 23322297
2-amino-N-[3-(dimethylamino)propyl]-5-methylsulfonylbenzenesulfonamide
CID 62145409
2-amino-5-bromo-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 54888653
2-amino-N-[3-(dimethylamino)propyl]benzenesulfonamide
CID 16782691
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380
4-amino-N-[4-(dimethylamino)butyl]-3-methoxybenzenesulfonamide
CID 81438619
N-[3-(dimethylamino)propyl]-5-hydrazinyl-2-nitrobenzenesulfonamide
CID 60989360
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
3-[N-(2-bromoethyl)-2-[2-(dimethylamino)ethylsulfamoyl]-4-nitroanilino]propane-1-sulfonic acid
CID 170353092
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 62144010

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide (CID 62157894) is 2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide is CN(C)CCCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide?
The InChIKey is WLMSXOBTUDXAKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4O4S/c1-15(2)8-4-3-7-14-21(19,20)12-9-10(16(17)18)5-6-11(12)13/h5-6,9,14H,3-4,7-8,13H2,1-2H3.
What are the key properties of 2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide?
2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide has a molecular weight of 316.38 g/mol, XLogP of 0.80, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62157894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).