2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide

C11H18N4O4S — CID 23322298

IUPAC2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H18N4O4S/c1-14(2)7-3-6-13-20(18,19)11-8-9(15(16)17)4-5-10(11)12/h4-5,8,13H,3,6-7,12H2,1-2H3
InChIKeyCPPWLKTZYVSUBW-UHFFFAOYSA-N
MW302.36 g/mol
LogP0.41
Rot. Bonds7

About 2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide

2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide (PubChem CID 23322298) has the molecular formula C11H18N4O4S and a molecular weight of 302.36 g/mol. Its IUPAC name is 2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
PubChem CID23322298
Molecular FormulaC11H18N4O4S
Molecular Weight302.36 g/mol
Exact Mass302.10
IUPAC Name2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide
SMILESCN(C)CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N
InChIInChI=1S/C11H18N4O4S/c1-14(2)7-3-6-13-20(18,19)11-8-9(15(16)17)4-5-10(11)12/h4-5,8,13H,3,6-7,12H2,1-2H3
InChIKeyCPPWLKTZYVSUBW-UHFFFAOYSA-N
XLogP0.41
TPSA118.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 50.41
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;hydrochloride
CID 23322297
2-amino-N-[4-(dimethylamino)butyl]-5-nitrobenzenesulfonamide
CID 62157894
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
N-[3-(dimethylamino)propyl]-5-hydrazinyl-2-nitrobenzenesulfonamide
CID 60989360
2-amino-5-nitro-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 62148380
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
2-amino-5-nitro-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 62144010
2-amino-N-[2-(dimethylamino)ethyl]-5-fluorobenzenesulfonamide
CID 54888461
N-[3-(ethylsulfonylamino)propyl]-2-methyl-5-nitrobenzenesulfonamide
CID 49459735

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide (CID 23322298) is 2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide is CN(C)CCCNS(=O)(=O)c1cc([N+](=O)[O-])ccc1N.
What is the InChIKey of 2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide?
The InChIKey is CPPWLKTZYVSUBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N4O4S/c1-14(2)7-3-6-13-20(18,19)11-8-9(15(16)17)4-5-10(11)12/h4-5,8,13H,3,6-7,12H2,1-2H3.
What are the key properties of 2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide?
2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide has a molecular weight of 302.36 g/mol, XLogP of 0.41, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[3-(dimethylamino)propyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 23322298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).