N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

C26H26ClF3N2O6S — CID 10348345

IUPACN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCOc1cc(-c2cccc(OC(F)(F)F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C26H26ClF3N2O6S/c1-32-10-9-19(15-32)37-22-12-17(7-8-21(22)27)31-39(33,34)25-14-24(36-3)23(35-2)13-20(25)16-5-4-6-18(11-16)38-26(28,29)30/h4-8,11-14,19,31H,9-10,15H2,1-3H3/t19-/m1/s1
InChIKeyGDICFKZIEOPAKP-LJQANCHMSA-N
MW587.02 g/mol
LogP5.81
Rot. Bonds9

About N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide

N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (PubChem CID 10348345) has the molecular formula C26H26ClF3N2O6S and a molecular weight of 587.02 g/mol. Its IUPAC name is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
PubChem CID10348345
Molecular FormulaC26H26ClF3N2O6S
Molecular Weight587.02 g/mol
Exact Mass586.12
IUPAC NameN-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide
SMILESCOc1cc(-c2cccc(OC(F)(F)F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C26H26ClF3N2O6S/c1-32-10-9-19(15-32)37-22-12-17(7-8-21(22)27)31-39(33,34)25-14-24(36-3)23(35-2)13-20(25)16-5-4-6-18(11-16)38-26(28,29)30/h4-8,11-14,19,31H,9-10,15H2,1-3H3/t19-/m1/s1
InChIKeyGDICFKZIEOPAKP-LJQANCHMSA-N
XLogP5.81
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.02
LogP ≤ 55.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The IUPAC name of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide (CID 10348345) is N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is COc1cc(-c2cccc(OC(F)(F)F)c2)c(S(=O)(=O)Nc2ccc(Cl)c(O[C@@H]3CCN(C)C3)c2)cc1OC.
What is the InChIKey of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
The InChIKey is GDICFKZIEOPAKP-LJQANCHMSA-N. The full InChI is InChI=1S/C26H26ClF3N2O6S/c1-32-10-9-19(15-32)37-22-12-17(7-8-21(22)27)31-39(33,34)25-14-24(36-3)23(35-2)13-20(25)16-5-4-6-18(11-16)38-26(28,29)30/h4-8,11-14,19,31H,9-10,15H2,1-3H3/t19-/m1/s1.
What are the key properties of N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide?
N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide has a molecular weight of 587.02 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-[(3R)-1-methylpyrrolidin-3-yl]oxyphenyl]-4,5-dimethoxy-2-[3-(trifluoromethoxy)phenyl]benzenesulfonamide is sourced from PubChem (CID 10348345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).