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

C12H15N3O4S — CID 62667028

IUPACN-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCC#N)cc([N+](=O)[O-])c1C
InChIInChI=1S/C12H15N3O4S/c1-9-7-11(8-12(10(9)2)15(16)17)20(18,19)14-6-4-3-5-13/h7-8,14H,3-4,6H2,1-2H3
InChIKeyZSRBYIXPJPXCKR-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.79
Rot. Bonds6

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

N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide (PubChem CID 62667028) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
PubChem CID62667028
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NCCCC#N)cc([N+](=O)[O-])c1C
InChIInChI=1S/C12H15N3O4S/c1-9-7-11(8-12(10(9)2)15(16)17)20(18,19)14-6-4-3-5-13/h7-8,14H,3-4,6H2,1-2H3
InChIKeyZSRBYIXPJPXCKR-UHFFFAOYSA-N
XLogP1.79
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-iodopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 114189123
3,4-dimethyl-N-[2-(methylamino)ethyl]-5-nitrobenzenesulfonamide
CID 62659310
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
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
N-(2-amino-2-cyclopropylethyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 115301303
N-(2-cyanoethyl)-2,3-dimethyl-5-nitrobenzenesulfonamide
CID 55023407
3-[(3,4-dimethyl-5-nitrophenyl)sulfonylamino]-2-methylpropanoic acid
CID 62674294
N-(4-hydroxy-2-methylbutyl)-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 66108645
3,4-dimethyl-N-(2-morpholin-4-ylethyl)-5-nitrobenzenesulfonamide
CID 16644692
N-(3-aminopropyl)-3-fluoro-4-methyl-5-nitrobenzenesulfonamide;hydrochloride
CID 120706710

Frequently Asked Questions

What is the IUPAC name of N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide (CID 62667028) is N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide is Cc1cc(S(=O)(=O)NCCCC#N)cc([N+](=O)[O-])c1C.
What is the InChIKey of N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
The InChIKey is ZSRBYIXPJPXCKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c1-9-7-11(8-12(10(9)2)15(16)17)20(18,19)14-6-4-3-5-13/h7-8,14H,3-4,6H2,1-2H3.
What are the key properties of N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide?
N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 1.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyanopropyl)-3,4-dimethyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 62667028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).