N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide

C12H15N3O4S — CID 63297230

IUPACN-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
SMILESN#CCCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4S/c13-8-2-1-3-9-14-20(18,19)10-11-4-6-12(7-5-11)15(16)17/h4-7,14H,1-3,9-10H2
InChIKeyCVSHXVTVPVKPHJ-UHFFFAOYSA-N
MW297.34 g/mol
LogP1.71
Rot. Bonds8

About N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide

N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide (PubChem CID 63297230) has the molecular formula C12H15N3O4S and a molecular weight of 297.34 g/mol. Its IUPAC name is N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
PubChem CID63297230
Molecular FormulaC12H15N3O4S
Molecular Weight297.34 g/mol
Exact Mass297.08
IUPAC NameN-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide
SMILESN#CCCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H15N3O4S/c13-8-2-1-3-9-14-20(18,19)10-11-4-6-12(7-5-11)15(16)17/h4-7,14H,1-3,9-10H2
InChIKeyCVSHXVTVPVKPHJ-UHFFFAOYSA-N
XLogP1.71
TPSA113.10 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 51.71
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

5-(4-nitrophenyl)pentanenitrile
CID 13350834
2-[(4-nitrophenyl)methylsulfonylamino]ethanesulfonamide
CID 61132756
1-(4-nitrophenyl)-N-prop-2-ynylmethanesulfonamide
CID 58956310
1-(4-nitrophenyl)-N-(3-piperazin-1-ylpropyl)methanesulfonamide
CID 119994415
N-(2-aminopropyl)-1-(4-nitrophenyl)methanesulfonamide
CID 63732751
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690
N,N'-bis(9-cyanononyl)methanedisulfonamide
CID 161288415
N-[2-methyl-3-(methylamino)propyl]-1-(4-nitrophenyl)methanesulfonamide
CID 115302833
4-nitro-N-[7-[(4-nitrophenyl)sulfonylamino]heptyl]benzenesulfonamide
CID 4258542
N-(2-cyanoethyl)-1-phenylmethanesulfonamide
CID 3754480
1-(4-nitrophenyl)-N-pent-1-yn-3-ylmethanesulfonamide
CID 106898730
2-hydroxy-3-[(4-nitrophenyl)methylsulfonylamino]propanamide
CID 107258388

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide?
The IUPAC name of N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide (CID 63297230) is N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide.
What is the SMILES notation for N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide?
The canonical SMILES for N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide is N#CCCCCNS(=O)(=O)Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide?
The InChIKey is CVSHXVTVPVKPHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O4S/c13-8-2-1-3-9-14-20(18,19)10-11-4-6-12(7-5-11)15(16)17/h4-7,14H,1-3,9-10H2.
What are the key properties of N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide?
N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide has a molecular weight of 297.34 g/mol, XLogP of 1.71, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)-1-(4-nitrophenyl)methanesulfonamide is sourced from PubChem (CID 63297230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).