1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone

C22H28ClF2N3O4S — CID 90106565

IUPAC1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)[C@H]3CC[C@@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)CC1
InChIInChI=1S/C22H28ClF2N3O4S/c1-15(29)26-8-10-27(11-9-26)17-3-5-20(19(23)13-17)33(31,32)18-4-2-16(12-18)21(30)28-7-6-22(24,25)14-28/h3,5,13,16,18H,2,4,6-12,14H2,1H3/t16-,18+/m1/s1
InChIKeyAHUDSMYDWDEGOB-AEFFLSMTSA-N
MW504.00 g/mol
LogP2.82
Rot. Bonds4

About 1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone

1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone (PubChem CID 90106565) has the molecular formula C22H28ClF2N3O4S and a molecular weight of 504.00 g/mol. Its IUPAC name is 1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone
PubChem CID90106565
Molecular FormulaC22H28ClF2N3O4S
Molecular Weight504.00 g/mol
Exact Mass503.15
IUPAC Name1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2ccc(S(=O)(=O)[C@H]3CC[C@@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)CC1
InChIInChI=1S/C22H28ClF2N3O4S/c1-15(29)26-8-10-27(11-9-26)17-3-5-20(19(23)13-17)33(31,32)18-4-2-16(12-18)21(30)28-7-6-22(24,25)14-28/h3,5,13,16,18H,2,4,6-12,14H2,1H3/t16-,18+/m1/s1
InChIKeyAHUDSMYDWDEGOB-AEFFLSMTSA-N
XLogP2.82
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.00
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone (CID 90106565) is 1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2ccc(S(=O)(=O)[C@H]3CC[C@@H](C(=O)N4CCC(F)(F)C4)C3)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone?
The InChIKey is AHUDSMYDWDEGOB-AEFFLSMTSA-N. The full InChI is InChI=1S/C22H28ClF2N3O4S/c1-15(29)26-8-10-27(11-9-26)17-3-5-20(19(23)13-17)33(31,32)18-4-2-16(12-18)21(30)28-7-6-22(24,25)14-28/h3,5,13,16,18H,2,4,6-12,14H2,1H3/t16-,18+/m1/s1.
What are the key properties of 1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone?
1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone has a molecular weight of 504.00 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-chloro-4-[(1S,3R)-3-(3,3-difluoropyrrolidine-1-carbonyl)cyclopentyl]sulfonylphenyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 90106565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).