(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

C19H29N3O5S2 — CID 28562311

IUPAC(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C19H29N3O5S2/c1-2-28(24,25)22-13-5-6-17(15-22)19(23)20-14-16-7-9-18(10-8-16)29(26,27)21-11-3-4-12-21/h7-10,17H,2-6,11-15H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeySCTFWYMBUPMZHD-QGZVFWFLSA-N
MW443.59 g/mol
LogP1.15
Rot. Bonds7

About (3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide

(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (PubChem CID 28562311) has the molecular formula C19H29N3O5S2 and a molecular weight of 443.59 g/mol. Its IUPAC name is (3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.

Molecular Properties

Compound Name(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
PubChem CID28562311
Molecular FormulaC19H29N3O5S2
Molecular Weight443.59 g/mol
Exact Mass443.15
IUPAC Name(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
SMILESCCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1
InChIInChI=1S/C19H29N3O5S2/c1-2-28(24,25)22-13-5-6-17(15-22)19(23)20-14-16-7-9-18(10-8-16)29(26,27)21-11-3-4-12-21/h7-10,17H,2-6,11-15H2,1H3,(H,20,23)/t17-/m1/s1
InChIKeySCTFWYMBUPMZHD-QGZVFWFLSA-N
XLogP1.15
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.59
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562313
(3R)-1-ethylsulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 40515569
(3R)-N-[[4-(dimethylsulfamoyl)phenyl]methyl]-1-ethylsulfonylpiperidine-3-carboxamide
CID 28562303
(3S)-1-(benzenesulfonyl)-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 28562114
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861824
1-(4-ethoxyphenyl)sulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 43874935
(3S)-1-(4-methoxyphenyl)sulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861827
1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2978458
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 2234236
(3R)-1-(benzenesulfonyl)-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 1081586
N-[(4-ethoxyphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168008
(3S)-1-(4-bromophenyl)sulfonyl-N-[(4-morpholin-4-ylsulfonylphenyl)methyl]piperidine-3-carboxamide
CID 94861826

Frequently Asked Questions

What is the IUPAC name of (3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The IUPAC name of (3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide (CID 28562311) is (3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide.
What is the SMILES notation for (3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The canonical SMILES for (3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is CCS(=O)(=O)N1CCC[C@@H](C(=O)NCc2ccc(S(=O)(=O)N3CCCC3)cc2)C1.
What is the InChIKey of (3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
The InChIKey is SCTFWYMBUPMZHD-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H29N3O5S2/c1-2-28(24,25)22-13-5-6-17(15-22)19(23)20-14-16-7-9-18(10-8-16)29(26,27)21-11-3-4-12-21/h7-10,17H,2-6,11-15H2,1H3,(H,20,23)/t17-/m1/s1.
What are the key properties of (3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide?
(3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide has a molecular weight of 443.59 g/mol, XLogP of 1.15, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-ethylsulfonyl-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]piperidine-3-carboxamide is sourced from PubChem (CID 28562311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).