N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide

C17H22N4O3S — CID 11537823

IUPACN-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)N1
InChIInChI=1S/C17H22N4O3S/c18-11-14-5-4-10-21(14)17(22)16-9-8-13(20-16)12-19-25(23,24)15-6-2-1-3-7-15/h1-3,6-7,13-14,16,19-20H,4-5,8-10,12H2/t13-,14+,16+/m1/s1
InChIKeyKUGXWKCICXCODL-YCPHGPKFSA-N
MW362.46 g/mol
LogP0.60
Rot. Bonds5

About N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide

N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide (PubChem CID 11537823) has the molecular formula C17H22N4O3S and a molecular weight of 362.46 g/mol. Its IUPAC name is N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
PubChem CID11537823
Molecular FormulaC17H22N4O3S
Molecular Weight362.46 g/mol
Exact Mass362.14
IUPAC NameN-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)N1
InChIInChI=1S/C17H22N4O3S/c18-11-14-5-4-10-21(14)17(22)16-9-8-13(20-16)12-19-25(23,24)15-6-2-1-3-7-15/h1-3,6-7,13-14,16,19-20H,4-5,8-10,12H2/t13-,14+,16+/m1/s1
InChIKeyKUGXWKCICXCODL-YCPHGPKFSA-N
XLogP0.60
TPSA102.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.46
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide
CID 11180149
(2S)-1-[(2S,5S)-5-(hydroxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11652956
5-(2-cyanopyrrolidine-1-carbonyl)-N-phenylpyrrolidine-2-carboxamide
CID 73033242
(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11278425
(2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69420166
1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 18454667
N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide
CID 69421571
(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69418394
3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide
CID 69420933
(2S)-1-[(2S,5R)-5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11705711
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide
CID 69419072
1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea
CID 11397950

Frequently Asked Questions

What is the IUPAC name of N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
The IUPAC name of N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide (CID 11537823) is N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide.
What is the SMILES notation for N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
The canonical SMILES for N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](CNS(=O)(=O)c2ccccc2)N1.
What is the InChIKey of N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
The InChIKey is KUGXWKCICXCODL-YCPHGPKFSA-N. The full InChI is InChI=1S/C17H22N4O3S/c18-11-14-5-4-10-21(14)17(22)16-9-8-13(20-16)12-19-25(23,24)15-6-2-1-3-7-15/h1-3,6-7,13-14,16,19-20H,4-5,8-10,12H2/t13-,14+,16+/m1/s1.
What are the key properties of N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide?
N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide has a molecular weight of 362.46 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide is sourced from PubChem (CID 11537823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).