N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide

C18H21BrN2O4S — CID 23110493

IUPACN-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CCCBr)CCCc1ccccc1
InChIInChI=1S/C18H21BrN2O4S/c19-13-7-15-20(14-6-10-16-8-2-1-3-9-16)26(24,25)18-12-5-4-11-17(18)21(22)23/h1-5,8-9,11-12H,6-7,10,13-15H2
InChIKeyKRXMEGFVMZQJQA-UHFFFAOYSA-N
MW441.35 g/mol
LogP4.00
Rot. Bonds10

About N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide

N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide (PubChem CID 23110493) has the molecular formula C18H21BrN2O4S and a molecular weight of 441.35 g/mol. Its IUPAC name is N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide.

Molecular Properties

Compound NameN-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
PubChem CID23110493
Molecular FormulaC18H21BrN2O4S
Molecular Weight441.35 g/mol
Exact Mass440.04
IUPAC NameN-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccccc1S(=O)(=O)N(CCCBr)CCCc1ccccc1
InChIInChI=1S/C18H21BrN2O4S/c19-13-7-15-20(14-6-10-16-8-2-1-3-9-16)26(24,25)18-12-5-4-11-17(18)21(22)23/h1-5,8-9,11-12H,6-7,10,13-15H2
InChIKeyKRXMEGFVMZQJQA-UHFFFAOYSA-N
XLogP4.00
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.35
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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
2-nitro-N-[3-[(2-nitrophenyl)sulfonyl-[2-[(2-nitrophenyl)sulfonyl-[3-[(2-nitrophenyl)sulfonylamino]propyl]amino]ethyl]amino]propyl]benzenesulfonamide
CID 11104964
3-[2-[2-[2-[2-(2-carboxyethoxy)ethoxy]ethyl-(2-nitrophenyl)sulfonylamino]ethoxy]ethoxy]propanoic acid
CID 118376471
2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]acetic acid
CID 178134973
N-benzyl-2-nitro-N-(2-oxoethyl)benzenesulfonamide
CID 59106656
1-(3-bromopropylsulfonyl)-2-nitrobenzene
CID 43439359
N-[2-[2-aminoethyl-(2-nitrophenyl)sulfonylamino]ethyl]-2-nitrobenzenesulfonamide
CID 87657934
N-benzyl-N-(2-nitrophenyl)sulfonylacetamide
CID 101350164
2-nitro-N-phenyl-N-propylbenzenesulfonamide
CID 167167551
N-[(Z)-4-aminobut-2-enyl]-N-[2-(4-bromophenyl)ethyl]-2-nitrobenzenesulfonamide
CID 142437218
N-(3-aminopropyl)-N-benzyl-4-chloro-2-nitrobenzenesulfonamide
CID 120664211
N-(2-aminoethyl)-2-fluoro-6-nitro-N-(2-phenylethyl)benzenesulfonamide
CID 120895678

Frequently Asked Questions

What is the IUPAC name of N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide?
The IUPAC name of N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide (CID 23110493) is N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide.
What is the SMILES notation for N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide?
The canonical SMILES for N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide is O=[N+]([O-])c1ccccc1S(=O)(=O)N(CCCBr)CCCc1ccccc1.
What is the InChIKey of N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide?
The InChIKey is KRXMEGFVMZQJQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O4S/c19-13-7-15-20(14-6-10-16-8-2-1-3-9-16)26(24,25)18-12-5-4-11-17(18)21(22)23/h1-5,8-9,11-12H,6-7,10,13-15H2.
What are the key properties of N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide?
N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide has a molecular weight of 441.35 g/mol, XLogP of 4.00, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromopropyl)-2-nitro-N-(3-phenylpropyl)benzenesulfonamide is sourced from PubChem (CID 23110493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).