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

C20H22ClF3N2O5S — CID 22185892

IUPACN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc(C(F)(F)F)c(S(=O)(=O)Nc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C20H22ClF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-15(16)21)25-32(27,28)19-10-18(30-3)17(29-2)9-14(19)20(22,23)24/h4-5,8-10,13,25H,6-7,11H2,1-3H3
InChIKeyBCKWOWPJUJPWNP-UHFFFAOYSA-N
MW494.92 g/mol
LogP4.26
Rot. Bonds7

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

N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide (PubChem CID 22185892) has the molecular formula C20H22ClF3N2O5S and a molecular weight of 494.92 g/mol. Its IUPAC name is N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide
PubChem CID22185892
Molecular FormulaC20H22ClF3N2O5S
Molecular Weight494.92 g/mol
Exact Mass494.09
IUPAC NameN-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide
SMILESCOc1cc(C(F)(F)F)c(S(=O)(=O)Nc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1OC
InChIInChI=1S/C20H22ClF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-15(16)21)25-32(27,28)19-10-18(30-3)17(29-2)9-14(19)20(22,23)24/h4-5,8-10,13,25H,6-7,11H2,1-3H3
InChIKeyBCKWOWPJUJPWNP-UHFFFAOYSA-N
XLogP4.26
TPSA77.10 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.92
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide (CID 22185892) is N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide is COc1cc(C(F)(F)F)c(S(=O)(=O)Nc2ccc(Cl)c(OC3CCN(C)C3)c2)cc1OC.
What is the InChIKey of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide?
The InChIKey is BCKWOWPJUJPWNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClF3N2O5S/c1-26-7-6-13(11-26)31-16-8-12(4-5-15(16)21)25-32(27,28)19-10-18(30-3)17(29-2)9-14(19)20(22,23)24/h4-5,8-10,13,25H,6-7,11H2,1-3H3.
What are the key properties of N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide?
N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide has a molecular weight of 494.92 g/mol, XLogP of 4.26, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-chloro-3-(1-methylpyrrolidin-3-yl)oxyphenyl]-4,5-dimethoxy-2-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 22185892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).