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

C21H18ClF2NO4S — CID 68564783

IUPACN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C21H18ClF2NO4S/c1-28-20-9-7-15(12-21(20)29-2)30(26,27)25-19-8-6-14(22)10-13(19)11-16-17(23)4-3-5-18(16)24/h3-10,12,25H,11H2,1-2H3
InChIKeySINIEJICRXJSJP-UHFFFAOYSA-N
MW453.89 g/mol
LogP5.03
Rot. Bonds7

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

N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide (PubChem CID 68564783) has the molecular formula C21H18ClF2NO4S and a molecular weight of 453.89 g/mol. Its IUPAC name is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
PubChem CID68564783
Molecular FormulaC21H18ClF2NO4S
Molecular Weight453.89 g/mol
Exact Mass453.06
IUPAC NameN-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
SMILESCOc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC
InChIInChI=1S/C21H18ClF2NO4S/c1-28-20-9-7-15(12-21(20)29-2)30(26,27)25-19-8-6-14(22)10-13(19)11-16-17(23)4-3-5-18(16)24/h3-10,12,25H,11H2,1-2H3
InChIKeySINIEJICRXJSJP-UHFFFAOYSA-N
XLogP5.03
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.89
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-chloro-2-[(2,3-difluorophenyl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]acetamide
CID 68567982
3,4-dimethoxy-N-(2,3,4-trifluorophenyl)benzenesulfonamide
CID 3855211
N-(2-bromoethyl)-N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68563791
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-[2-(methanesulfonamido)ethyl]-3,4-dimethoxybenzenesulfonamide
CID 58941195
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-N-(cyclopropylmethyl)-3,4-dimethoxybenzenesulfonamide
CID 58941394
3-bromo-N-(4-chloro-2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 4847840
3-chloro-N-(2-fluorophenyl)-4-methoxybenzenesulfonamide
CID 974272
N-(2,5-dichlorophenyl)-3-fluoro-4-methoxybenzenesulfonamide
CID 19109274
N-[4-chloro-2-[(2-chlorophenyl)-hydroxymethyl]phenyl]-3,4-dimethoxybenzenesulfonamide
CID 68566152
N-(5-chloro-2-phenoxyphenyl)-4-fluoro-3-methoxybenzenesulfonamide
CID 9172981
N-[4-chloro-2-[(2,6-dichlorophenyl)methyl]phenyl]-2-[(3,4-dimethoxyphenyl)sulfonylamino]-N-methylacetamide
CID 69223867
3-chloro-N-(5-fluoro-2-methoxyphenyl)benzenesulfonamide
CID 110776651

Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The IUPAC name of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide (CID 68564783) is N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide is COc1ccc(S(=O)(=O)Nc2ccc(Cl)cc2Cc2c(F)cccc2F)cc1OC.
What is the InChIKey of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
The InChIKey is SINIEJICRXJSJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClF2NO4S/c1-28-20-9-7-15(12-21(20)29-2)30(26,27)25-19-8-6-14(22)10-13(19)11-16-17(23)4-3-5-18(16)24/h3-10,12,25H,11H2,1-2H3.
What are the key properties of N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide?
N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide has a molecular weight of 453.89 g/mol, XLogP of 5.03, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-2-[(2,6-difluorophenyl)methyl]phenyl]-3,4-dimethoxybenzenesulfonamide is sourced from PubChem (CID 68564783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).