2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

C26H26ClF3N2O5S2 — CID 10348629

IUPAC2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(O[C@@H]4CCN(C)C4)c3)c(Cl)c2)cc1OC
InChIInChI=1S/C26H26ClF3N2O5S2/c1-32-11-10-17(15-32)37-23-12-16(4-7-20(23)26(28,29)30)31-39(33,34)25-9-6-18(13-21(25)27)38-19-5-8-22(35-2)24(14-19)36-3/h4-9,12-14,17,31H,10-11,15H2,1-3H3/t17-/m1/s1
InChIKeyWEZXVNMHDRHIMT-QGZVFWFLSA-N
MW603.08 g/mol
LogP6.41
Rot. Bonds9

About 2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide

2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 10348629) has the molecular formula C26H26ClF3N2O5S2 and a molecular weight of 603.08 g/mol. Its IUPAC name is 2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID10348629
Molecular FormulaC26H26ClF3N2O5S2
Molecular Weight603.08 g/mol
Exact Mass602.09
IUPAC Name2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCOc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(O[C@@H]4CCN(C)C4)c3)c(Cl)c2)cc1OC
InChIInChI=1S/C26H26ClF3N2O5S2/c1-32-11-10-17(15-32)37-23-12-16(4-7-20(23)26(28,29)30)31-39(33,34)25-9-6-18(13-21(25)27)38-19-5-8-22(35-2)24(14-19)36-3/h4-9,12-14,17,31H,10-11,15H2,1-3H3/t17-/m1/s1
InChIKeyWEZXVNMHDRHIMT-QGZVFWFLSA-N
XLogP6.41
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500603.08
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 10348629) is 2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is COc1ccc(Sc2ccc(S(=O)(=O)Nc3ccc(C(F)(F)F)c(O[C@@H]4CCN(C)C4)c3)c(Cl)c2)cc1OC.
What is the InChIKey of 2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is WEZXVNMHDRHIMT-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26ClF3N2O5S2/c1-32-11-10-17(15-32)37-23-12-16(4-7-20(23)26(28,29)30)31-39(33,34)25-9-6-18(13-21(25)27)38-19-5-8-22(35-2)24(14-19)36-3/h4-9,12-14,17,31H,10-11,15H2,1-3H3/t17-/m1/s1.
What are the key properties of 2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide?
2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 603.08 g/mol, XLogP of 6.41, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4-(3,4-dimethoxyphenyl)sulfanyl-N-[3-[(3R)-1-methylpyrrolidin-3-yl]oxy-4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 10348629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).