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

C19H20Cl2N2O3S — CID 90405976

IUPAC3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCCS(=O)(=O)N1C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H20Cl2N2O3S/c1-2-27(25,26)23-11-17(13-6-4-3-5-7-13)18(12-23)22-19(24)14-8-15(20)10-16(21)9-14/h3-10,17-18H,2,11-12H2,1H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyNDDJXPGTFKIECU-ZWKOTPCHSA-N
MW427.35 g/mol
LogP3.54
Rot. Bonds5

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

3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide (PubChem CID 90405976) has the molecular formula C19H20Cl2N2O3S and a molecular weight of 427.35 g/mol. Its IUPAC name is 3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide
PubChem CID90405976
Molecular FormulaC19H20Cl2N2O3S
Molecular Weight427.35 g/mol
Exact Mass426.06
IUPAC Name3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide
SMILESCCS(=O)(=O)N1C[C@@H](NC(=O)c2cc(Cl)cc(Cl)c2)[C@H](c2ccccc2)C1
InChIInChI=1S/C19H20Cl2N2O3S/c1-2-27(25,26)23-11-17(13-6-4-3-5-7-13)18(12-23)22-19(24)14-8-15(20)10-16(21)9-14/h3-10,17-18H,2,11-12H2,1H3,(H,22,24)/t17-,18+/m0/s1
InChIKeyNDDJXPGTFKIECU-ZWKOTPCHSA-N
XLogP3.54
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.35
LogP ≤ 53.54
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)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The IUPAC name of 3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide (CID 90405976) is 3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide is CCS(=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)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
The InChIKey is NDDJXPGTFKIECU-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20Cl2N2O3S/c1-2-27(25,26)23-11-17(13-6-4-3-5-7-13)18(12-23)22-19(24)14-8-15(20)10-16(21)9-14/h3-10,17-18H,2,11-12H2,1H3,(H,22,24)/t17-,18+/m0/s1.
What are the key properties of 3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide?
3,5-dichloro-N-[(3S,4R)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide has a molecular weight of 427.35 g/mol, XLogP of 3.54, 5 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)-1-ethylsulfonyl-4-phenylpyrrolidin-3-yl]benzamide is sourced from PubChem (CID 90405976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).