N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C21H20F2N2O2S2 — CID 90405520

IUPACN-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCc1csc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)c1
InChIInChI=1S/C21H20F2N2O2S2/c1-14-9-21(28-13-14)29(26,27)25-11-17(15-5-3-2-4-6-15)20(12-25)24-16-7-8-18(22)19(23)10-16/h2-10,13,17,20,24H,11-12H2,1H3
InChIKeyVOLGNPDTUDFBBN-UHFFFAOYSA-N
MW434.53 g/mol
LogP4.60
Rot. Bonds5

About N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine

N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405520) has the molecular formula C21H20F2N2O2S2 and a molecular weight of 434.53 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405520
Molecular FormulaC21H20F2N2O2S2
Molecular Weight434.53 g/mol
Exact Mass434.09
IUPAC NameN-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCc1csc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)c1
InChIInChI=1S/C21H20F2N2O2S2/c1-14-9-21(28-13-14)29(26,27)25-11-17(15-5-3-2-4-6-15)20(12-25)24-16-7-8-18(22)19(23)10-16/h2-10,13,17,20,24H,11-12H2,1H3
InChIKeyVOLGNPDTUDFBBN-UHFFFAOYSA-N
XLogP4.60
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405520) is N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cc1csc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)c1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is VOLGNPDTUDFBBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20F2N2O2S2/c1-14-9-21(28-13-14)29(26,27)25-11-17(15-5-3-2-4-6-15)20(12-25)24-16-7-8-18(22)19(23)10-16/h2-10,13,17,20,24H,11-12H2,1H3.
What are the key properties of N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 434.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-difluorophenyl)-1-(4-methylthiophen-2-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).