N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide

C16H13FN2O3S — CID 100631339

IUPACN-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc(Oc3cccc(F)c3)cc2)CC1
InChIInChI=1S/C16H13FN2O3S/c17-12-2-1-3-14(10-12)22-13-4-6-15(7-5-13)23(20,21)19-16(11-18)8-9-16/h1-7,10,19H,8-9H2
InChIKeyNTBVCKQPENGNFJ-UHFFFAOYSA-N
MW332.36 g/mol
LogP2.95
Rot. Bonds5

About N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide

N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide (PubChem CID 100631339) has the molecular formula C16H13FN2O3S and a molecular weight of 332.36 g/mol. Its IUPAC name is N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide.

Molecular Properties

Compound NameN-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide
PubChem CID100631339
Molecular FormulaC16H13FN2O3S
Molecular Weight332.36 g/mol
Exact Mass332.06
IUPAC NameN-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide
SMILESN#CC1(NS(=O)(=O)c2ccc(Oc3cccc(F)c3)cc2)CC1
InChIInChI=1S/C16H13FN2O3S/c17-12-2-1-3-14(10-12)22-13-4-6-15(7-5-13)23(20,21)19-16(11-18)8-9-16/h1-7,10,19H,8-9H2
InChIKeyNTBVCKQPENGNFJ-UHFFFAOYSA-N
XLogP2.95
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide?
The IUPAC name of N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide (CID 100631339) is N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide.
What is the SMILES notation for N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide?
The canonical SMILES for N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide is N#CC1(NS(=O)(=O)c2ccc(Oc3cccc(F)c3)cc2)CC1.
What is the InChIKey of N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide?
The InChIKey is NTBVCKQPENGNFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3S/c17-12-2-1-3-14(10-12)22-13-4-6-15(7-5-13)23(20,21)19-16(11-18)8-9-16/h1-7,10,19H,8-9H2.
What are the key properties of N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide?
N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide has a molecular weight of 332.36 g/mol, XLogP of 2.95, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanocyclopropyl)-4-(3-fluorophenoxy)benzenesulfonamide is sourced from PubChem (CID 100631339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).