N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide

C35H32FNO6S2 — CID 11978994

IUPACN-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C35H32FNO6S2/c1-26-12-16-32(44(38,39)31-17-14-30(36)15-18-31)23-35(26)45(40,41)37-21-20-27-13-19-33(42-24-28-8-4-2-5-9-28)34(22-27)43-25-29-10-6-3-7-11-29/h2-19,22-23,37H,20-21,24-25H2,1H3
InChIKeyCDFYYXHWIKSYSN-UHFFFAOYSA-N
MW645.77 g/mol
LogP6.65
Rot. Bonds13

About N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide

N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide (PubChem CID 11978994) has the molecular formula C35H32FNO6S2 and a molecular weight of 645.77 g/mol. Its IUPAC name is N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
PubChem CID11978994
Molecular FormulaC35H32FNO6S2
Molecular Weight645.77 g/mol
Exact Mass645.17
IUPAC NameN-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1
InChIInChI=1S/C35H32FNO6S2/c1-26-12-16-32(44(38,39)31-17-14-30(36)15-18-31)23-35(26)45(40,41)37-21-20-27-13-19-33(42-24-28-8-4-2-5-9-28)34(22-27)43-25-29-10-6-3-7-11-29/h2-19,22-23,37H,20-21,24-25H2,1H3
InChIKeyCDFYYXHWIKSYSN-UHFFFAOYSA-N
XLogP6.65
TPSA98.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.77
LogP ≤ 56.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[2-(3-fluorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 11979226
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 6737244
5-(benzenesulfonyl)-N-[2-(3-fluorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 57430151
5-(4-chlorophenyl)sulfonyl-N-[2-(3-fluorophenyl)ethyl]-2-methylbenzenesulfonamide
CID 57430126
5-(benzenesulfonyl)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methoxybenzenesulfonamide
CID 25179868
5-(benzenesulfonyl)-2-methoxy-N-[2-(3-methoxyphenyl)ethyl]benzenesulfonamide
CID 25180257
N-[2-(2,4-dichlorophenyl)ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide
CID 11979112
5-(4-chlorophenyl)sulfonyl-2-methyl-N-[2-[3-(trifluoromethyl)phenyl]ethyl]benzenesulfonamide
CID 57430119
5-(4-chlorophenyl)sulfonyl-2-methyl-N-[2-(4-methylphenyl)ethyl]benzenesulfonamide
CID 57430116
N-[2-[[5-(4-fluorophenyl)sulfonyl-2-methylphenyl]sulfonylamino]ethyl]acetamide
CID 57430469
4-(4-ethyl-2-phenylmethoxyphenoxy)-3-fluoro-N-propylbenzenesulfonamide
CID 59191207
N-[2-(4-fluorophenyl)ethyl]-2-methoxybenzenesulfonamide
CID 51170044

Frequently Asked Questions

What is the IUPAC name of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide?
The IUPAC name of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide (CID 11978994) is N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)c2ccc(F)cc2)cc1S(=O)(=O)NCCc1ccc(OCc2ccccc2)c(OCc2ccccc2)c1.
What is the InChIKey of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide?
The InChIKey is CDFYYXHWIKSYSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H32FNO6S2/c1-26-12-16-32(44(38,39)31-17-14-30(36)15-18-31)23-35(26)45(40,41)37-21-20-27-13-19-33(42-24-28-8-4-2-5-9-28)34(22-27)43-25-29-10-6-3-7-11-29/h2-19,22-23,37H,20-21,24-25H2,1H3.
What are the key properties of N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide?
N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide has a molecular weight of 645.77 g/mol, XLogP of 6.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[3,4-bis(phenylmethoxy)phenyl]ethyl]-5-(4-fluorophenyl)sulfonyl-2-methylbenzenesulfonamide is sourced from PubChem (CID 11978994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).