(1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone

C17H24N2O3S2 — CID 18618333

IUPAC(1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone
SMILESO=C(C1CC(S)CN1S(=O)(=O)Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C17H24N2O3S2/c20-17(18-9-5-2-6-10-18)16-11-15(23)12-19(16)24(21,22)13-14-7-3-1-4-8-14/h1,3-4,7-8,15-16,23H,2,5-6,9-13H2
InChIKeyXXWWMJWAFCRHIW-UHFFFAOYSA-N
MW368.52 g/mol
LogP1.90
Rot. Bonds4

About (1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone

(1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone (PubChem CID 18618333) has the molecular formula C17H24N2O3S2 and a molecular weight of 368.52 g/mol. Its IUPAC name is (1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone.

Molecular Properties

Compound Name(1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone
PubChem CID18618333
Molecular FormulaC17H24N2O3S2
Molecular Weight368.52 g/mol
Exact Mass368.12
IUPAC Name(1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone
SMILESO=C(C1CC(S)CN1S(=O)(=O)Cc1ccccc1)N1CCCCC1
InChIInChI=1S/C17H24N2O3S2/c20-17(18-9-5-2-6-10-18)16-11-15(23)12-19(16)24(21,22)13-14-7-3-1-4-8-14/h1,3-4,7-8,15-16,23H,2,5-6,9-13H2
InChIKeyXXWWMJWAFCRHIW-UHFFFAOYSA-N
XLogP1.90
TPSA57.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.52
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2S)-1-benzylsulfonylpyrrolidine-2-carboxylic acid
CID 10199278
1-benzylsulfonylpiperidine-3-carboxylic acid
CID 16773365
1-benzylsulfonylazepan-2-amine
CID 64560148
(1-benzylpyrrolidin-2-yl)-pyrrolidin-1-ylmethanone
CID 23282646
(3S)-4-benzylsulfonyl-3-methylpiperazine-1-carboxylic acid
CID 67131918
[(3R)-1-(3-phenylpropylsulfonyl)piperidin-3-yl]-piperidin-1-ylmethanone
CID 38015366
1-(1-benzylsulfonylazepan-2-yl)propan-2-one
CID 79541444
3-(4-benzylsulfonylpiperazin-1-yl)-1-piperidin-1-ylpropan-1-one
CID 78860534
(1-benzylsulfonylpiperidin-3-yl)-[3-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119489941
[(3R)-1-[(3-chlorophenyl)methylsulfonyl]piperidin-3-yl]-pyrrolidin-1-ylmethanone
CID 92641668
[(1S,5R)-6-benzylsulfonyl-3,6-diazabicyclo[3.2.2]nonan-3-yl]-cyclobutylmethanone
CID 72903785
1-(4-benzylsulfonyl-1,4-diazepan-1-yl)-2-chloroethanone
CID 156907199

Frequently Asked Questions

What is the IUPAC name of (1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone?
The IUPAC name of (1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone (CID 18618333) is (1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone.
What is the SMILES notation for (1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone?
The canonical SMILES for (1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone is O=C(C1CC(S)CN1S(=O)(=O)Cc1ccccc1)N1CCCCC1.
What is the InChIKey of (1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone?
The InChIKey is XXWWMJWAFCRHIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N2O3S2/c20-17(18-9-5-2-6-10-18)16-11-15(23)12-19(16)24(21,22)13-14-7-3-1-4-8-14/h1,3-4,7-8,15-16,23H,2,5-6,9-13H2.
What are the key properties of (1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone?
(1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone has a molecular weight of 368.52 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-benzylsulfonyl-4-sulfanylpyrrolidin-2-yl)-piperidin-1-ylmethanone is sourced from PubChem (CID 18618333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).