N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide

C11H15IN2O4S — CID 114189123

IUPACN-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCI)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H15IN2O4S/c1-8-6-10(7-11(9(8)2)14(15)16)19(17,18)13-5-3-4-12/h6-7,13H,3-5H2,1-2H3
InChIKeyXIINWHMMJXVULR-UHFFFAOYSA-N
MW398.22 g/mol
LogP2.32
Rot. Bonds6

About N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide

N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 114189123) has the molecular formula C11H15IN2O4S and a molecular weight of 398.22 g/mol. Its IUPAC name is N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID114189123
Molecular FormulaC11H15IN2O4S
Molecular Weight398.22 g/mol
Exact Mass397.98
IUPAC NameN-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCI)cc([N+](=O)[O-])c1C
InChIInChI=1S/C11H15IN2O4S/c1-8-6-10(7-11(9(8)2)14(15)16)19(17,18)13-5-3-4-12/h6-7,13H,3-5H2,1-2H3
InChIKeyXIINWHMMJXVULR-UHFFFAOYSA-N
XLogP2.32
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.22
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', '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

3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 62667028
N-(2-methoxyethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 7574341
3,4-dimethyl-5-nitro-N-prop-2-ynylbenzenesulfonamide
CID 60681266
3,4-dimethyl-N-(2-methylprop-2-enyl)-5-nitrobenzenesulfonamide
CID 114616487
3,4-dimethyl-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide
CID 16644692
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710
N-(3-aminopropyl)-4-fluoro-3-methyl-5-nitrobenzenesulfonamide
CID 115421926
N-butyl-4-methyl-3-nitrobenzenesulfonamide
CID 2836737
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
N-ethoxy-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 60700382
3-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]propyl-dimethylazanium
CID 8777808

Frequently Asked Questions

What is the IUPAC name of N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide (CID 114189123) is N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCI)cc([N+](=O)[O-])c1C.
What is the InChIKey of N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is XIINWHMMJXVULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15IN2O4S/c1-8-6-10(7-11(9(8)2)14(15)16)19(17,18)13-5-3-4-12/h6-7,13H,3-5H2,1-2H3.
What are the key properties of N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 398.22 g/mol, XLogP of 2.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 114189123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).