N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide

C26H26ClF2NO6S — CID 58941386

IUPACN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC2OCCO2)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C26H26ClF2NO6S/c1-33-24-9-7-19(16-25(24)34-2)37(31,32)30(11-10-26-35-12-13-36-26)23-8-6-18(27)14-17(23)15-20-21(28)4-3-5-22(20)29/h3-9,14,16,26H,10-13,15H2,1-2H3
InChIKeyJCPZQMWEQNEEFC-UHFFFAOYSA-N
MW554.01 g/mol
LogP5.18
Rot. Bonds10

About N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 58941386) has the molecular formula C26H26ClF2NO6S and a molecular weight of 554.01 g/mol. Its IUPAC name is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID58941386
Molecular FormulaC26H26ClF2NO6S
Molecular Weight554.01 g/mol
Exact Mass553.11
IUPAC NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)N(CCC2OCCO2)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C26H26ClF2NO6S/c1-33-24-9-7-19(16-25(24)34-2)37(31,32)30(11-10-26-35-12-13-36-26)23-8-6-18(27)14-17(23)15-20-21(28)4-3-5-22(20)29/h3-9,14,16,26H,10-13,15H2,1-2H3
InChIKeyJCPZQMWEQNEEFC-UHFFFAOYSA-N
XLogP5.18
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.01
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-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide (CID 58941386) is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)N(CCC2OCCO2)c2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC.
What is the InChIKey of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is JCPZQMWEQNEEFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClF2NO6S/c1-33-24-9-7-19(16-25(24)34-2)37(31,32)30(11-10-26-35-12-13-36-26)23-8-6-18(27)14-17(23)15-20-21(28)4-3-5-22(20)29/h3-9,14,16,26H,10-13,15H2,1-2H3.
What are the key properties of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 554.01 g/mol, XLogP of 5.18, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(1,3-dioxolan-2-yl)ethyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 58941386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).