1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

C24H31N3O3S — CID 25493290

IUPAC1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
SMILESCN1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C24H31N3O3S/c1-25-17-18-27(23(19-25)21-7-3-2-4-8-21)24(28)14-11-20-9-12-22(13-10-20)31(29,30)26-15-5-6-16-26/h2-4,7-10,12-13,23H,5-6,11,14-19H2,1H3/t23-/m0/s1
InChIKeyYJHRHTADPFEIBD-QHCPKHFHSA-N
MW441.60 g/mol
LogP2.92
Rot. Bonds6

About 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one

1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one (PubChem CID 25493290) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
PubChem CID25493290
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
SMILESCN1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](c2ccccc2)C1
InChIInChI=1S/C24H31N3O3S/c1-25-17-18-27(23(19-25)21-7-3-2-4-8-21)24(28)14-11-20-9-12-22(13-10-20)31(29,30)26-15-5-6-16-26/h2-4,7-10,12-13,23H,5-6,11,14-19H2,1H3/t23-/m0/s1
InChIKeyYJHRHTADPFEIBD-QHCPKHFHSA-N
XLogP2.92
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-phenyl-3,4-dihydro-1H-pyrrolo[1,2-a]pyrazin-2-yl)-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55558055
3-(4-piperidin-1-ylsulfonylphenyl)-1-[(2R)-2-pyridin-3-ylpyrrolidin-1-yl]propan-1-one
CID 39689571
1-(4-methyl-2-phenylpiperazin-1-yl)-3-(1-phenylpyrazol-4-yl)propan-1-one
CID 46458650
[1-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperidin-4-yl]-[(2S)-4-methyl-2-phenylpiperazin-1-yl]methanone
CID 37333249
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 119355369
4-methyl-N-[(4-methylsulfonylphenyl)methyl]-2-phenylpiperazine-1-carboxamide
CID 136577422
(3S)-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 119173608
1-[(3R)-3-aminopyrrolidin-1-yl]-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119409846
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 119483885
1-[(2R)-2-(1,3-benzothiazol-2-yl)pyrrolidin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one
CID 41105386
1-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119576915

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The IUPAC name of 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one (CID 25493290) is 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one.
What is the SMILES notation for 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The canonical SMILES for 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one is CN1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCC3)cc2)[C@H](c2ccccc2)C1.
What is the InChIKey of 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
The InChIKey is YJHRHTADPFEIBD-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-25-17-18-27(23(19-25)21-7-3-2-4-8-21)24(28)14-11-20-9-12-22(13-10-20)31(29,30)26-15-5-6-16-26/h2-4,7-10,12-13,23H,5-6,11,14-19H2,1H3/t23-/m0/s1.
What are the key properties of 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one?
1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one has a molecular weight of 441.60 g/mol, XLogP of 2.92, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-4-methyl-2-phenylpiperazin-1-yl]-3-(4-pyrrolidin-1-ylsulfonylphenyl)propan-1-one is sourced from PubChem (CID 25493290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).