N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide

C18H20BrN3O4S — CID 142437218

IUPACN-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESNC/C=C\CN(CCc1ccc(Br)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20BrN3O4S/c19-16-9-7-15(8-10-16)11-14-21(13-4-3-12-20)27(25,26)18-6-2-1-5-17(18)22(23)24/h1-10H,11-14,20H2/b4-3-
InChIKeyRBDNFIGVLAAEOR-ARJAWSKDSA-N
MW454.35 g/mol
LogP3.11
Rot. Bonds9

About N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide

N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide (PubChem CID 142437218) has the molecular formula C18H20BrN3O4S and a molecular weight of 454.35 g/mol. Its IUPAC name is N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide
PubChem CID142437218
Molecular FormulaC18H20BrN3O4S
Molecular Weight454.35 g/mol
Exact Mass453.04
IUPAC NameN-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide
SMILESNC/C=C\CN(CCc1ccc(Br)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H20BrN3O4S/c19-16-9-7-15(8-10-16)11-14-21(13-4-3-12-20)27(25,26)18-6-2-1-5-17(18)22(23)24/h1-10H,11-14,20H2/b4-3-
InChIKeyRBDNFIGVLAAEOR-ARJAWSKDSA-N
XLogP3.11
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.35
LogP ≤ 53.11
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

N-(3-hydroxybutyl)-2-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 11047095
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
CID 23110493
N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
CID 87657934
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 120895678
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
N-[2-(4-bromophenyl)-2-[(4-bromophenyl)methoxy]ethyl]-N-methyl-2-nitrobenzenesulfonamide
CID 171828790
N-(2-aminoethyl)-1-(4-bromophenyl)-N-(2-phenylethyl)methanesulfonamide;hydrochloride
CID 120895557
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
N-ethyl-N-[(4-methoxyphenyl)methyl]-2-nitrobenzenesulfonamide
CID 70293509
methyl 1-[2-[(4-bromophenyl)methyl-(2-nitrophenyl)sulfonylamino]ethyl]piperidine-4-carboperoxoate
CID 167068643

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide (CID 142437218) is N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide is NC/C=C\CN(CCc1ccc(Br)cc1)S(=O)(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide?
The InChIKey is RBDNFIGVLAAEOR-ARJAWSKDSA-N. The full InChI is InChI=1S/C18H20BrN3O4S/c19-16-9-7-15(8-10-16)11-14-21(13-4-3-12-20)27(25,26)18-6-2-1-5-17(18)22(23)24/h1-10H,11-14,20H2/b4-3-.
What are the key properties of N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide?
N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide has a molecular weight of 454.35 g/mol, XLogP of 3.11, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 142437218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).