4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide

C13H19N3O4S — CID 9281730

IUPAC4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-3-15(4-2)21(19,20)11-7-8-12(14-10-5-6-10)13(9-11)16(17)18/h7-10,14H,3-6H2,1-2H3
InChIKeyUIMBAUYEVMBNIH-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.20
Rot. Bonds7

About 4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide

4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 9281730) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is 4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID9281730
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC Name4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H19N3O4S/c1-3-15(4-2)21(19,20)11-7-8-12(14-10-5-6-10)13(9-11)16(17)18/h7-10,14H,3-6H2,1-2H3
InChIKeyUIMBAUYEVMBNIH-UHFFFAOYSA-N
XLogP2.20
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 133362233
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
4-(cyclohexylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 9186979
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 42962405
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9181546
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
N,N-diethyl-4-(2-fluoren-9-ylidenehydrazinyl)-3-nitrobenzenesulfonamide
CID 5215796

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide (CID 9281730) is 4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NC2CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is UIMBAUYEVMBNIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-3-15(4-2)21(19,20)11-7-8-12(14-10-5-6-10)13(9-11)16(17)18/h7-10,14H,3-6H2,1-2H3.
What are the key properties of 4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.20, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 9281730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).