3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide

C11H12ClN3O4S — CID 61124058

IUPAC3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
SMILESCCC(C#N)NS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O4S/c1-3-8(6-13)14-20(18,19)9-4-10(12)7(2)11(5-9)15(16)17/h4-5,8,14H,3H2,1-2H3
InChIKeyJUOXQOOVTYTSNO-UHFFFAOYSA-N
MW317.75 g/mol
LogP2.14
Rot. Bonds5

About 3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide

3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide (PubChem CID 61124058) has the molecular formula C11H12ClN3O4S and a molecular weight of 317.75 g/mol. Its IUPAC name is 3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
PubChem CID61124058
Molecular FormulaC11H12ClN3O4S
Molecular Weight317.75 g/mol
Exact Mass317.02
IUPAC Name3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide
SMILESCCC(C#N)NS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C11H12ClN3O4S/c1-3-8(6-13)14-20(18,19)9-4-10(12)7(2)11(5-9)15(16)17/h4-5,8,14H,3H2,1-2H3
InChIKeyJUOXQOOVTYTSNO-UHFFFAOYSA-N
XLogP2.14
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 52.14
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-cyanopropyl)-4-methyl-3-nitrobenzenesulfonamide
CID 61124056
3,4-dichloro-N-(1-cyanopropyl)benzenesulfonamide
CID 61123449
3-chloro-4-methyl-5-nitro-N-pent-4-yn-2-ylbenzenesulfonamide
CID 115662693
3-chloro-N-(2-cyanoethyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8800325
3-chloro-N-(4-hydroxybutan-2-yl)-4-methyl-5-nitrobenzenesulfonamide
CID 115477839
3-chloro-N-[(2R)-1-methoxypropan-2-yl]-4-methyl-5-nitrobenzenesulfonamide
CID 8777981
3-chloro-4-methyl-5-nitrobenzenesulfonohydrazide
CID 43104461
N-(1-cyanopropyl)-2-methyl-6-nitrobenzenesulfonamide
CID 61123846
methyl (2S)-2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-4-methylpentanoate
CID 8798204
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-phenylacetamide
CID 55508645
N-hex-1-yn-3-yl-3,4-dimethyl-5-nitrobenzenesulfonamide
CID 106229038
3-chloro-N-(2-ethylphenyl)-4-methyl-5-nitrobenzenesulfonamide
CID 8515892

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of 3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide (CID 61124058) is 3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for 3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for 3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide is CCC(C#N)NS(=O)(=O)c1cc(Cl)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide?
The InChIKey is JUOXQOOVTYTSNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12ClN3O4S/c1-3-8(6-13)14-20(18,19)9-4-10(12)7(2)11(5-9)15(16)17/h4-5,8,14H,3H2,1-2H3.
What are the key properties of 3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide?
3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide has a molecular weight of 317.75 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-cyanopropyl)-4-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 61124058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).