N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide

C16H15FN2O4S — CID 42269725

IUPACN-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C16H15FN2O4S/c17-13-6-4-12(5-7-13)16(8-9-16)11-18-24(22,23)15-3-1-2-14(10-15)19(20)21/h1-7,10,18H,8-9,11H2
InChIKeyVBVXRYFWNSSVRJ-UHFFFAOYSA-N
MW350.37 g/mol
LogP2.74
Rot. Bonds6

About N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide

N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide (PubChem CID 42269725) has the molecular formula C16H15FN2O4S and a molecular weight of 350.37 g/mol. Its IUPAC name is N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
PubChem CID42269725
Molecular FormulaC16H15FN2O4S
Molecular Weight350.37 g/mol
Exact Mass350.07
IUPAC NameN-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1cccc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)c1
InChIInChI=1S/C16H15FN2O4S/c17-13-6-4-12(5-7-13)16(8-9-16)11-18-24(22,23)15-3-1-2-14(10-15)19(20)21/h1-7,10,18H,8-9,11H2
InChIKeyVBVXRYFWNSSVRJ-UHFFFAOYSA-N
XLogP2.74
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(4-hydroxyoxan-4-yl)methyl]-3-nitrobenzenesulfonamide
CID 81133465
N-[3-(4-fluorophenyl)prop-2-ynyl]-3-nitrobenzenesulfonamide
CID 90552761
4-nitro-N-[(4-phenyloxan-4-yl)methyl]benzenesulfonamide
CID 27450259
4-(1,1-dioxothiazinan-2-yl)-N-[[1-(4-fluorophenyl)cyclopropyl]methyl]benzenesulfonamide
CID 71796586
N-[[5-(4-fluorophenyl)-1,3,4-oxadiazol-2-yl]methyl]-3-nitrobenzenesulfonamide
CID 110319229
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-2,4,6-trimethylbenzenesulfonamide
CID 42269706
N-[[4-(3-fluorophenyl)oxan-4-yl]methyl]-3-methyl-4-nitrobenzenesulfonamide
CID 86959754
N-(4-methylpiperidin-4-yl)-3-nitrobenzenesulfonamide
CID 114696731
3-nitro-N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)benzenesulfonamide
CID 114694142
N-(2-hydroxy-2-methylpropyl)-3-nitrobenzenesulfonamide
CID 65112756
N-[(4-fluoro-3-methylphenyl)methyl]-3-nitrobenzenesulfonamide
CID 110779741
silver 3-nitrobenzenesulfonate
CID 139842266

Frequently Asked Questions

What is the IUPAC name of N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide (CID 42269725) is N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide is O=[N+]([O-])c1cccc(S(=O)(=O)NCC2(c3ccc(F)cc3)CC2)c1.
What is the InChIKey of N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide?
The InChIKey is VBVXRYFWNSSVRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN2O4S/c17-13-6-4-12(5-7-13)16(8-9-16)11-18-24(22,23)15-3-1-2-14(10-15)19(20)21/h1-7,10,18H,8-9,11H2.
What are the key properties of N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide?
N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide has a molecular weight of 350.37 g/mol, XLogP of 2.74, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-(4-fluorophenyl)cyclopropyl]methyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 42269725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).