3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide

C20H22Cl2N2O3S — CID 90406166

IUPAC3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide
SMILESCCCS(=O)(=O)N1C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H22Cl2N2O3S/c1-2-8-28(26,27)24-12-18(14-6-4-3-5-7-14)19(13-24)23-20(25)15-9-16(21)11-17(22)10-15/h3-7,9-11,18-19H,2,8,12-13H2,1H3,(H,23,25)/t18-,19+/m0/s1
InChIKeyYCJCVWMNMYOTMT-RBUKOAKNSA-N
MW441.38 g/mol
LogP3.93
Rot. Bonds6

About 3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide

3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide (PubChem CID 90406166) has the molecular formula C20H22Cl2N2O3S and a molecular weight of 441.38 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide
PubChem CID90406166
Molecular FormulaC20H22Cl2N2O3S
Molecular Weight441.38 g/mol
Exact Mass440.07
IUPAC Name3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide
SMILESCCCS(=O)(=O)N1C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C20H22Cl2N2O3S/c1-2-8-28(26,27)24-12-18(14-6-4-3-5-7-14)19(13-24)23-20(25)15-9-16(21)11-17(22)10-15/h3-7,9-11,18-19H,2,8,12-13H2,1H3,(H,23,25)/t18-,19+/m0/s1
InChIKeyYCJCVWMNMYOTMT-RBUKOAKNSA-N
XLogP3.93
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.38
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide?
The IUPAC name of 3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide (CID 90406166) is 3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide is CCCS(=O)(=O)N1C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)[C@H](c2ccccc2)C1.
What is the InChIKey of 3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide?
The InChIKey is YCJCVWMNMYOTMT-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H22Cl2N2O3S/c1-2-8-28(26,27)24-12-18(14-6-4-3-5-7-14)19(13-24)23-20(25)15-9-16(21)11-17(22)10-15/h3-7,9-11,18-19H,2,8,12-13H2,1H3,(H,23,25)/t18-,19+/m0/s1.
What are the key properties of 3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide?
3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide has a molecular weight of 441.38 g/mol, XLogP of 3.93, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(3S,4R)-4-phenyl-1-propylsulfonylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 90406166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).