4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide

C26H25BrClF3N2O5S — CID 22137450

IUPAC4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N(Cc1ccc(O)cc1Cl)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C26H25BrClF3N2O5S/c27-19-4-10-25(24(15-19)38-26(29,30)31)39(35,36)33(17-18-3-7-21(34)16-23(18)28)20-5-8-22(9-6-20)37-14-13-32-11-1-2-12-32/h3-10,15-16,34H,1-2,11-14,17H2
InChIKeyFHUIEFIVKHKYHQ-UHFFFAOYSA-N
MW649.91 g/mol
LogP6.58
Rot. Bonds10

About 4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide

4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide (PubChem CID 22137450) has the molecular formula C26H25BrClF3N2O5S and a molecular weight of 649.91 g/mol. Its IUPAC name is 4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide.

Molecular Properties

Compound Name4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide
PubChem CID22137450
Molecular FormulaC26H25BrClF3N2O5S
Molecular Weight649.91 g/mol
Exact Mass648.03
IUPAC Name4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide
SMILESO=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N(Cc1ccc(O)cc1Cl)c1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C26H25BrClF3N2O5S/c27-19-4-10-25(24(15-19)38-26(29,30)31)39(35,36)33(17-18-3-7-21(34)16-23(18)28)20-5-8-22(9-6-20)37-14-13-32-11-1-2-12-32/h3-10,15-16,34H,1-2,11-14,17H2
InChIKeyFHUIEFIVKHKYHQ-UHFFFAOYSA-N
XLogP6.58
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.91
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The IUPAC name of 4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide (CID 22137450) is 4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide.
What is the SMILES notation for 4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The canonical SMILES for 4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide is O=S(=O)(c1ccc(Br)cc1OC(F)(F)F)N(Cc1ccc(O)cc1Cl)c1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of 4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
The InChIKey is FHUIEFIVKHKYHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25BrClF3N2O5S/c27-19-4-10-25(24(15-19)38-26(29,30)31)39(35,36)33(17-18-3-7-21(34)16-23(18)28)20-5-8-22(9-6-20)37-14-13-32-11-1-2-12-32/h3-10,15-16,34H,1-2,11-14,17H2.
What are the key properties of 4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide?
4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide has a molecular weight of 649.91 g/mol, XLogP of 6.58, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-chloro-4-hydroxyphenyl)methyl]-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]-2-(trifluoromethoxy)benzenesulfonamide is sourced from PubChem (CID 22137450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).