N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine

C22H22F2N2O2S2 — CID 90405542

IUPACN-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCc1cc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)c(C)s1
InChIInChI=1S/C22H22F2N2O2S2/c1-14-10-22(15(2)29-14)30(27,28)26-12-18(16-6-4-3-5-7-16)21(13-26)25-17-8-9-19(23)20(24)11-17/h3-11,18,21,25H,12-13H2,1-2H3
InChIKeyZINFAMRFUYBFBZ-UHFFFAOYSA-N
MW448.56 g/mol
LogP4.91
Rot. Bonds5

About N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine

N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine (PubChem CID 90405542) has the molecular formula C22H22F2N2O2S2 and a molecular weight of 448.56 g/mol. Its IUPAC name is N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine.

Molecular Properties

Compound NameN-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine
PubChem CID90405542
Molecular FormulaC22H22F2N2O2S2
Molecular Weight448.56 g/mol
Exact Mass448.11
IUPAC NameN-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine
SMILESCc1cc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)c(C)s1
InChIInChI=1S/C22H22F2N2O2S2/c1-14-10-22(15(2)29-14)30(27,28)26-12-18(16-6-4-3-5-7-16)21(13-26)25-17-8-9-19(23)20(24)11-17/h3-11,18,21,25H,12-13H2,1-2H3
InChIKeyZINFAMRFUYBFBZ-UHFFFAOYSA-N
XLogP4.91
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.56
LogP ≤ 54.91
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-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The IUPAC name of N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine (CID 90405542) is N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine.
What is the SMILES notation for N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The canonical SMILES for N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine is Cc1cc(S(=O)(=O)N2CC(Nc3ccc(F)c(F)c3)C(c3ccccc3)C2)c(C)s1.
What is the InChIKey of N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
The InChIKey is ZINFAMRFUYBFBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F2N2O2S2/c1-14-10-22(15(2)29-14)30(27,28)26-12-18(16-6-4-3-5-7-16)21(13-26)25-17-8-9-19(23)20(24)11-17/h3-11,18,21,25H,12-13H2,1-2H3.
What are the key properties of N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine?
N-(3,4-difluorophenyl)-1-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine has a molecular weight of 448.56 g/mol, XLogP of 4.91, 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-(2,5-dimethylthiophen-3-yl)sulfonyl-4-phenylpyrrolidin-3-amine is sourced from PubChem (CID 90405542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).