N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide

C13H19N3O4S — CID 9281040

IUPACN,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
SMILESC=CCNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-4-9-14-12-8-7-11(10-13(12)16(17)18)21(19,20)15(5-2)6-3/h4,7-8,10,14H,1,5-6,9H2,2-3H3
InChIKeyKKOIKSMAXCTBOH-UHFFFAOYSA-N
MW313.38 g/mol
LogP2.22
Rot. Bonds8

About N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide

N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide (PubChem CID 9281040) has the molecular formula C13H19N3O4S and a molecular weight of 313.38 g/mol. Its IUPAC name is N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide.

Molecular Properties

Compound NameN,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
PubChem CID9281040
Molecular FormulaC13H19N3O4S
Molecular Weight313.38 g/mol
Exact Mass313.11
IUPAC NameN,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
SMILESC=CCNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-]
InChIInChI=1S/C13H19N3O4S/c1-4-9-14-12-8-7-11(10-13(12)16(17)18)21(19,20)15(5-2)6-3/h4,7-8,10,14H,1,5-6,9H2,2-3H3
InChIKeyKKOIKSMAXCTBOH-UHFFFAOYSA-N
XLogP2.22
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.38
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
4-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
N,N-diethyl-3-(ethylamino)-4-nitrobenzenesulfonamide
CID 82854182
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
4-[[1-(dimethylamino)cyclohexyl]methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9181546
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 133362233
4-[(3,4-dimethoxyphenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9283136
N-ethyl-4-(ethylamino)-3-nitro-N-propan-2-ylbenzenesulfonamide
CID 62144793
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
[1-[[4-(diethylsulfamoyl)-2-nitroanilino]methyl]cyclohexyl]-dimethylazanium
CID 9181545
ethyl (3R)-4-[4-(diethylsulfamoyl)-2-nitroanilino]-3-methylbutanoate
CID 97099523

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide?
The IUPAC name of N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide (CID 9281040) is N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide.
What is the SMILES notation for N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide?
The canonical SMILES for N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide is C=CCNc1ccc(S(=O)(=O)N(CC)CC)cc1[N+](=O)[O-].
What is the InChIKey of N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide?
The InChIKey is KKOIKSMAXCTBOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4S/c1-4-9-14-12-8-7-11(10-13(12)16(17)18)21(19,20)15(5-2)6-3/h4,7-8,10,14H,1,5-6,9H2,2-3H3.
What are the key properties of N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide?
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide has a molecular weight of 313.38 g/mol, XLogP of 2.22, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide is sourced from PubChem (CID 9281040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).