4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide

C15H21N3O4S — CID 133362233

IUPAC4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC2CC=CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4S/c1-3-17(4-2)23(21,22)13-9-10-14(15(11-13)18(19)20)16-12-7-5-6-8-12/h5-6,9-12,16H,3-4,7-8H2,1-2H3
InChIKeyCMBNOSPXFOOMAF-UHFFFAOYSA-N
MW339.42 g/mol
LogP2.76
Rot. Bonds7

About 4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide

4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide (PubChem CID 133362233) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
PubChem CID133362233
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
SMILESCCN(CC)S(=O)(=O)c1ccc(NC2CC=CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C15H21N3O4S/c1-3-17(4-2)23(21,22)13-9-10-14(15(11-13)18(19)20)16-12-7-5-6-8-12/h5-6,9-12,16H,3-4,7-8H2,1-2H3
InChIKeyCMBNOSPXFOOMAF-UHFFFAOYSA-N
XLogP2.76
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 52.76
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-(cyclopropylamino)-N,N-diethyl-3-nitrobenzenesulfonamide
CID 9281730
4-(cyclopent-3-en-1-ylamino)-N-methyl-3-nitrobenzenesulfonamide
CID 133362103
N,N-diethyl-3-nitro-4-(prop-2-enylamino)benzenesulfonamide
CID 9281040
N-ethyl-4-(methylamino)-N-(2-methylpropyl)-3-nitrobenzenesulfonamide
CID 62144129
N,N-diethyl-3-nitro-4-(oxolan-2-ylmethylamino)benzenesulfonamide
CID 18074528
N,N-diethyl-4-[2-(2-methylpiperidin-1-yl)ethylamino]-3-nitrobenzenesulfonamide
CID 42962405
N-ethyl-N-(2-methoxyethyl)-4-(methylamino)-3-nitrobenzenesulfonamide
CID 62158129
4-[(4-chlorophenyl)methylamino]-N,N-diethyl-3-nitrobenzenesulfonamide
CID 26455517
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
N-cyclopropyl-N-ethyl-4-(ethylamino)-3-nitrobenzenesulfonamide
CID 62143250

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
The IUPAC name of 4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide (CID 133362233) is 4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide.
What is the SMILES notation for 4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
The canonical SMILES for 4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide is CCN(CC)S(=O)(=O)c1ccc(NC2CC=CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
The InChIKey is CMBNOSPXFOOMAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-3-17(4-2)23(21,22)13-9-10-14(15(11-13)18(19)20)16-12-7-5-6-8-12/h5-6,9-12,16H,3-4,7-8H2,1-2H3.
What are the key properties of 4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide?
4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide has a molecular weight of 339.42 g/mol, XLogP of 2.76, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopent-3-en-1-ylamino)-N,N-diethyl-3-nitrobenzenesulfonamide is sourced from PubChem (CID 133362233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).