N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide

C12H15N3O5S — CID 63297229

IUPACN-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCCC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5S/c1-20-10-5-6-12(11(9-10)15(16)17)21(18,19)14-8-4-2-3-7-13/h5-6,9,14H,2-4,8H2,1H3
InChIKeyUCARRNNWBZKSJW-UHFFFAOYSA-N
MW313.33 g/mol
LogP1.58
Rot. Bonds8

About N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide

N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide (PubChem CID 63297229) has the molecular formula C12H15N3O5S and a molecular weight of 313.33 g/mol. Its IUPAC name is N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide
PubChem CID63297229
Molecular FormulaC12H15N3O5S
Molecular Weight313.33 g/mol
Exact Mass313.07
IUPAC NameN-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)NCCCCC#N)c([N+](=O)[O-])c1
InChIInChI=1S/C12H15N3O5S/c1-20-10-5-6-12(11(9-10)15(16)17)21(18,19)14-8-4-2-3-7-13/h5-6,9,14H,2-4,8H2,1H3
InChIKeyUCARRNNWBZKSJW-UHFFFAOYSA-N
XLogP1.58
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.33
LogP ≤ 51.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(2-aminoethyl)-4-methoxy-2-nitrobenzenesulfonamide;hydrochloride
CID 119960005
N-(2-hydroxypentyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 115754543
4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzenesulfonamide
CID 51330572
N-[(4-chlorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 19872494
N-(1-hydroxypropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43502283
N-(2,2-difluoro-3-hydroxypropyl)-4-methoxy-2-nitrobenzenesulfonamide
CID 104858875
3-(4-methoxy-2-nitro-N-propan-2-ylanilino)propanenitrile
CID 54996699
N-[(2-fluorophenyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 31068793
N-[(3-hydroxycyclobutyl)methyl]-4-methoxy-2-nitrobenzenesulfonamide
CID 66007171
N-(1-hydroxy-2-methylpropan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 43501926
N-[(2S)-1-hydroxy-3-methylbutan-2-yl]-4-methoxy-2-nitrobenzenesulfonamide
CID 79245918
N-(1-aminohexan-2-yl)-4-methoxy-2-nitrobenzenesulfonamide
CID 119992979

Frequently Asked Questions

What is the IUPAC name of N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide?
The IUPAC name of N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide (CID 63297229) is N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide?
The canonical SMILES for N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide is COc1ccc(S(=O)(=O)NCCCCC#N)c([N+](=O)[O-])c1.
What is the InChIKey of N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide?
The InChIKey is UCARRNNWBZKSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5S/c1-20-10-5-6-12(11(9-10)15(16)17)21(18,19)14-8-4-2-3-7-13/h5-6,9,14H,2-4,8H2,1H3.
What are the key properties of N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide?
N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide has a molecular weight of 313.33 g/mol, XLogP of 1.58, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-cyanobutyl)-4-methoxy-2-nitrobenzenesulfonamide is sourced from PubChem (CID 63297229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).