N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide

C18H16F5NO5S — CID 138490646

IUPACN-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc(OC)c1O
InChIInChI=1S/C18H16F5NO5S/c1-28-10-5-8(6-11(29-2)17(10)25)7-24(9-3-4-9)30(26,27)18-15(22)13(20)12(19)14(21)16(18)23/h5-6,9,25H,3-4,7H2,1-2H3
InChIKeyADUSPHOFWJZCMV-UHFFFAOYSA-N
MW453.39 g/mol
LogP3.46
Rot. Bonds7

About N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide

N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide (PubChem CID 138490646) has the molecular formula C18H16F5NO5S and a molecular weight of 453.39 g/mol. Its IUPAC name is N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide
PubChem CID138490646
Molecular FormulaC18H16F5NO5S
Molecular Weight453.39 g/mol
Exact Mass453.07
IUPAC NameN-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide
SMILESCOc1cc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc(OC)c1O
InChIInChI=1S/C18H16F5NO5S/c1-28-10-5-8(6-11(29-2)17(10)25)7-24(9-3-4-9)30(26,27)18-15(22)13(20)12(19)14(21)16(18)23/h5-6,9,25H,3-4,7H2,1-2H3
InChIKeyADUSPHOFWJZCMV-UHFFFAOYSA-N
XLogP3.46
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.39
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide?
The IUPAC name of N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide (CID 138490646) is N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide.
What is the SMILES notation for N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide?
The canonical SMILES for N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide is COc1cc(CN(C2CC2)S(=O)(=O)c2c(F)c(F)c(F)c(F)c2F)cc(OC)c1O.
What is the InChIKey of N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide?
The InChIKey is ADUSPHOFWJZCMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F5NO5S/c1-28-10-5-8(6-11(29-2)17(10)25)7-24(9-3-4-9)30(26,27)18-15(22)13(20)12(19)14(21)16(18)23/h5-6,9,25H,3-4,7H2,1-2H3.
What are the key properties of N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide?
N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 453.39 g/mol, XLogP of 3.46, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropyl-2,3,4,5,6-pentafluoro-N-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 138490646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).