2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol

C20H20Cl3F3N2O3S — CID 166388571

IUPAC2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol
SMILESO=S(=O)(c1ccc(NCC(CO)C(F)(F)F)c(Cl)c1)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl3F3N2O3S/c21-15-5-3-12(8-16(15)22)19-2-1-7-28(19)32(30,31)14-4-6-18(17(23)9-14)27-10-13(11-29)20(24,25)26/h3-6,8-9,13,19,27,29H,1-2,7,10-11H2
InChIKeyRYUPVHTWSOJDIU-UHFFFAOYSA-N
MW531.81 g/mol
LogP5.76
Rot. Bonds7

About 2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol

2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol (PubChem CID 166388571) has the molecular formula C20H20Cl3F3N2O3S and a molecular weight of 531.81 g/mol. Its IUPAC name is 2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol.

Molecular Properties

Compound Name2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol
PubChem CID166388571
Molecular FormulaC20H20Cl3F3N2O3S
Molecular Weight531.81 g/mol
Exact Mass530.02
IUPAC Name2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol
SMILESO=S(=O)(c1ccc(NCC(CO)C(F)(F)F)c(Cl)c1)N1CCCC1c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H20Cl3F3N2O3S/c21-15-5-3-12(8-16(15)22)19-2-1-7-28(19)32(30,31)14-4-6-18(17(23)9-14)27-10-13(11-29)20(24,25)26/h3-6,8-9,13,19,27,29H,1-2,7,10-11H2
InChIKeyRYUPVHTWSOJDIU-UHFFFAOYSA-N
XLogP5.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.81
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol?
The IUPAC name of 2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol (CID 166388571) is 2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol.
What is the SMILES notation for 2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol?
The canonical SMILES for 2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol is O=S(=O)(c1ccc(NCC(CO)C(F)(F)F)c(Cl)c1)N1CCCC1c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol?
The InChIKey is RYUPVHTWSOJDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20Cl3F3N2O3S/c21-15-5-3-12(8-16(15)22)19-2-1-7-28(19)32(30,31)14-4-6-18(17(23)9-14)27-10-13(11-29)20(24,25)26/h3-6,8-9,13,19,27,29H,1-2,7,10-11H2.
What are the key properties of 2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol?
2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol has a molecular weight of 531.81 g/mol, XLogP of 5.76, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-chloro-4-[2-(3,4-dichlorophenyl)pyrrolidin-1-yl]sulfonylanilino]methyl]-3,3,3-trifluoropropan-1-ol is sourced from PubChem (CID 166388571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).