1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid

C19H26N2O5S — CID 119355369

IUPAC1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C19H26N2O5S/c22-18(20-13-10-16(14-20)19(23)24)9-6-15-4-7-17(8-5-15)27(25,26)21-11-2-1-3-12-21/h4-5,7-8,16H,1-3,6,9-14H2,(H,23,24)
InChIKeyDSZAVFGMWZIKRE-UHFFFAOYSA-N
MW394.49 g/mol
LogP1.73
Rot. Bonds6

About 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid

1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355369) has the molecular formula C19H26N2O5S and a molecular weight of 394.49 g/mol. Its IUPAC name is 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
PubChem CID119355369
Molecular FormulaC19H26N2O5S
Molecular Weight394.49 g/mol
Exact Mass394.16
IUPAC Name1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1
InChIInChI=1S/C19H26N2O5S/c22-18(20-13-10-16(14-20)19(23)24)9-6-15-4-7-17(8-5-15)27(25,26)21-11-2-1-3-12-21/h4-5,7-8,16H,1-3,6,9-14H2,(H,23,24)
InChIKeyDSZAVFGMWZIKRE-UHFFFAOYSA-N
XLogP1.73
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.49
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(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-(4-aminopiperidin-1-yl)-3-[4-(azepan-1-ylsulfonyl)phenyl]propan-1-one
CID 119373424
1-[3-(methylamino)piperidin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 119489331
N-methyl-1-[3-(4-pyrrolidin-1-ylsulfonylphenyl)propanoyl]piperidine-4-carboxamide
CID 30888733
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-(3-methylpiperazin-1-yl)propan-1-one
CID 119576915
3-[4-(azepan-1-ylsulfonyl)phenyl]-1-[4-(2-cyclopentylacetyl)piperazin-1-yl]propan-1-one
CID 55566908
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55566906
(3S)-1-[3-(4-chlorophenyl)propanoyl]pyrrolidine-3-carboxylic acid
CID 124700361
1-[4-(cyclohexylmethyl)piperazin-1-yl]-3-(4-piperidin-1-ylsulfonylphenyl)propan-1-one
CID 55987188
ethyl 4-[3-[4-(azepan-1-ylsulfonyl)phenyl]propanoyl]piperazine-1-carboxylate
CID 55345023

Frequently Asked Questions

What is the IUPAC name of 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid (CID 119355369) is 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid is O=C(O)C1CCN(C(=O)CCc2ccc(S(=O)(=O)N3CCCCC3)cc2)C1.
What is the InChIKey of 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is DSZAVFGMWZIKRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O5S/c22-18(20-13-10-16(14-20)19(23)24)9-6-15-4-7-17(8-5-15)27(25,26)21-11-2-1-3-12-21/h4-5,7-8,16H,1-3,6,9-14H2,(H,23,24).
What are the key properties of 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid?
1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 394.49 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(4-piperidin-1-ylsulfonylphenyl)propanoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).