N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide

C11H13N3O4S — CID 61123846

IUPACN-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCCC(C#N)NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4S/c1-3-9(7-12)13-19(17,18)11-8(2)5-4-6-10(11)14(15)16/h4-6,9,13H,3H2,1-2H3
InChIKeyGAPTZLZLNPFDEL-UHFFFAOYSA-N
MW283.31 g/mol
LogP1.48
Rot. Bonds5

About N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide

N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide (PubChem CID 61123846) has the molecular formula C11H13N3O4S and a molecular weight of 283.31 g/mol. Its IUPAC name is N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
PubChem CID61123846
Molecular FormulaC11H13N3O4S
Molecular Weight283.31 g/mol
Exact Mass283.06
IUPAC NameN-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
SMILESCCC(C#N)NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H13N3O4S/c1-3-9(7-12)13-19(17,18)11-8(2)5-4-6-10(11)14(15)16/h4-6,9,13H,3H2,1-2H3
InChIKeyGAPTZLZLNPFDEL-UHFFFAOYSA-N
XLogP1.48
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.31
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(1-cyanoethyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123240
N-[(2R)-1-hydroxybutan-2-yl]-2-methyl-6-nitrobenzenesulfonamide
CID 93084012
N-(1-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 61124056
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
N,2-dimethyl-6-nitrobenzenesulfonamide
CID 43446418
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
N-(1-cyanopropyl)-3-fluoro-2-nitrobenzenesulfonamide
CID 112705154
N-(1-aminohexan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 80696789
4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 61244233
(2R)-4-hydroxy-2-[(2-methyl-6-nitrophenyl)sulfonylamino]butanoic acid
CID 104933741
3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
CID 61124058
2-methyl-6-nitro-N-pentylbenzenesulfonamide
CID 47034876

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide?
The IUPAC name of N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide (CID 61123846) is N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide.
What is the SMILES notation for N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide?
The canonical SMILES for N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide is CCC(C#N)NS(=O)(=O)c1c(C)cccc1[N+](=O)[O-].
What is the InChIKey of N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide?
The InChIKey is GAPTZLZLNPFDEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O4S/c1-3-9(7-12)13-19(17,18)11-8(2)5-4-6-10(11)14(15)16/h4-6,9,13H,3H2,1-2H3.
What are the key properties of N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide?
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide has a molecular weight of 283.31 g/mol, XLogP of 1.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide is sourced from PubChem (CID 61123846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).