5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one

C16H29N3O4S — CID 110201475

IUPAC5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCCS(=O)(=O)N1CCC[C@H]1C(=O)N1CCCCCCNC(=O)CC1
InChIInChI=1S/C16H29N3O4S/c1-2-24(22,23)19-12-7-8-14(19)16(21)18-11-6-4-3-5-10-17-15(20)9-13-18/h14H,2-13H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyLAUVSLRGBXLVAF-AWEZNQCLSA-N
MW359.49 g/mol
LogP0.71
Rot. Bonds3

About 5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one

5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one (PubChem CID 110201475) has the molecular formula C16H29N3O4S and a molecular weight of 359.49 g/mol. Its IUPAC name is 5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one.

Molecular Properties

Compound Name5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
PubChem CID110201475
Molecular FormulaC16H29N3O4S
Molecular Weight359.49 g/mol
Exact Mass359.19
IUPAC Name5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one
SMILESCCS(=O)(=O)N1CCC[C@H]1C(=O)N1CCCCCCNC(=O)CC1
InChIInChI=1S/C16H29N3O4S/c1-2-24(22,23)19-12-7-8-14(19)16(21)18-11-6-4-3-5-10-17-15(20)9-13-18/h14H,2-13H2,1H3,(H,17,20)/t14-/m0/s1
InChIKeyLAUVSLRGBXLVAF-AWEZNQCLSA-N
XLogP0.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-acetyl-N-[3-[methylsulfonyl(propan-2-yl)amino]propyl]pyrrolidine-2-carboxamide
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N-[[(2S)-1-propylpyrrolidin-2-yl]methyl]-1-propylsulfonylpiperidine-2-carboxamide
CID 121561913
N-[[(2R)-5-oxopyrrolidin-2-yl]methyl]-N-propan-2-ylbutane-1-sulfonamide
CID 164639979
N-[(2S)-6-amino-1-oxo-1-pyrrolidin-1-ylhexan-2-yl]-4-(2,2,2-trifluoroethylsulfonylamino)butanamide
CID 54047484
N-[1-(2,2-difluoroethyl)piperidin-4-yl]-1-propylsulfonylpyrrolidine-2-carboxamide
CID 49073201
(4R)-4-amino-N,N-diethyl-1-[(3,3,3-trifluoropropyl)sulfonyl]-L-prolinamide
CID 56716882
(4S)-4-amino-N,N-diethyl-1-[(3,3,3-trifluoropropyl)sulfonyl]-L-prolinamide
CID 56755579
N-[2-(Methylsulfamoyl)ethyl]-1-(trifluoroacetyl)prolinamide
CID 110292924
N-[2-(cyclopentylsulfamoyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110345773
N-[2-(azepan-1-ylsulfonyl)ethyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110346058
N-[2-(ethylsulfonylamino)ethyl]-4,4-difluoropyrrolidine-2-carboxamide;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of 5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The IUPAC name of 5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one (CID 110201475) is 5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one.
What is the SMILES notation for 5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The canonical SMILES for 5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one is CCS(=O)(=O)N1CCC[C@H]1C(=O)N1CCCCCCNC(=O)CC1.
What is the InChIKey of 5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
The InChIKey is LAUVSLRGBXLVAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H29N3O4S/c1-2-24(22,23)19-12-7-8-14(19)16(21)18-11-6-4-3-5-10-17-15(20)9-13-18/h14H,2-13H2,1H3,(H,17,20)/t14-/m0/s1.
What are the key properties of 5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one?
5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one has a molecular weight of 359.49 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2S)-1-ethylsulfonylpyrrolidine-2-carbonyl]-1,5-diazacycloundecan-2-one is sourced from PubChem (CID 110201475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).