N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide

C23H21ClFNO6S — CID 42841994

IUPACN-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide
SMILESCOc1ccc(C(C)N(c2ccc3c(c2)OCO3)S(=O)(=O)c2cc(Cl)ccc2F)cc1OC
InChIInChI=1S/C23H21ClFNO6S/c1-14(15-4-8-19(29-2)21(10-15)30-3)26(17-6-9-20-22(12-17)32-13-31-20)33(27,28)23-11-16(24)5-7-18(23)25/h4-12,14H,13H2,1-3H3
InChIKeyBKUXYQUXJZKGRC-UHFFFAOYSA-N
MW493.94 g/mol
LogP5.18
Rot. Bonds7

About N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide

N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide (PubChem CID 42841994) has the molecular formula C23H21ClFNO6S and a molecular weight of 493.94 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide
PubChem CID42841994
Molecular FormulaC23H21ClFNO6S
Molecular Weight493.94 g/mol
Exact Mass493.08
IUPAC NameN-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide
SMILESCOc1ccc(C(C)N(c2ccc3c(c2)OCO3)S(=O)(=O)c2cc(Cl)ccc2F)cc1OC
InChIInChI=1S/C23H21ClFNO6S/c1-14(15-4-8-19(29-2)21(10-15)30-3)26(17-6-9-20-22(12-17)32-13-31-20)33(27,28)23-11-16(24)5-7-18(23)25/h4-12,14H,13H2,1-3H3
InChIKeyBKUXYQUXJZKGRC-UHFFFAOYSA-N
XLogP5.18
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.94
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide (CID 42841994) is N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide is COc1ccc(C(C)N(c2ccc3c(c2)OCO3)S(=O)(=O)c2cc(Cl)ccc2F)cc1OC.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide?
The InChIKey is BKUXYQUXJZKGRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClFNO6S/c1-14(15-4-8-19(29-2)21(10-15)30-3)26(17-6-9-20-22(12-17)32-13-31-20)33(27,28)23-11-16(24)5-7-18(23)25/h4-12,14H,13H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide?
N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide has a molecular weight of 493.94 g/mol, XLogP of 5.18, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-5-chloro-N-[1-(3,4-dimethoxyphenyl)ethyl]-2-fluorobenzenesulfonamide is sourced from PubChem (CID 42841994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).