3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide

C17H21BrN4O4S — CID 69420933

IUPAC3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(S(N)(=O)=O)cc2Br)N1
InChIInChI=1S/C17H21BrN4O4S/c18-14-8-13(27(20,24)25)4-6-16(14)26-10-11-3-5-15(21-11)17(23)22-7-1-2-12(22)9-19/h4,6,8,11-12,15,21H,1-3,5,7,10H2,(H2,20,24,25)/t11-,12+,15+/m1/s1
InChIKeyFYEMROGBHXGZJM-XUJVJEKNSA-N
MW457.35 g/mol
LogP1.11
Rot. Bonds5

About 3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide

3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide (PubChem CID 69420933) has the molecular formula C17H21BrN4O4S and a molecular weight of 457.35 g/mol. Its IUPAC name is 3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide.

Molecular Properties

Compound Name3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide
PubChem CID69420933
Molecular FormulaC17H21BrN4O4S
Molecular Weight457.35 g/mol
Exact Mass456.05
IUPAC Name3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(S(N)(=O)=O)cc2Br)N1
InChIInChI=1S/C17H21BrN4O4S/c18-14-8-13(27(20,24)25)4-6-16(14)26-10-11-3-5-15(21-11)17(23)22-7-1-2-12(22)9-19/h4,6,8,11-12,15,21H,1-3,5,7,10H2,(H2,20,24,25)/t11-,12+,15+/m1/s1
InChIKeyFYEMROGBHXGZJM-XUJVJEKNSA-N
XLogP1.11
TPSA125.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.35
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide
CID 69421571
1-[(2S,5R)-5-[(4-chloronaphthalen-1-yl)oxymethyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 90992435
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]methanesulfonamide
CID 69418388
(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
1-[(2S,5R)-5-(quinolin-5-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 91433438
(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69418394
1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea
CID 11397950
N-[4-chloro-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzamide
CID 69419072
(2S)-1-[(2S,5R)-5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile;2,2,2-trifluoroacetic acid
CID 11705711
N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 11537823

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide?
The IUPAC name of 3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide (CID 69420933) is 3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide.
What is the SMILES notation for 3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide?
The canonical SMILES for 3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(S(N)(=O)=O)cc2Br)N1.
What is the InChIKey of 3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide?
The InChIKey is FYEMROGBHXGZJM-XUJVJEKNSA-N. The full InChI is InChI=1S/C17H21BrN4O4S/c18-14-8-13(27(20,24)25)4-6-16(14)26-10-11-3-5-15(21-11)17(23)22-7-1-2-12(22)9-19/h4,6,8,11-12,15,21H,1-3,5,7,10H2,(H2,20,24,25)/t11-,12+,15+/m1/s1.
What are the key properties of 3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide?
3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide has a molecular weight of 457.35 g/mol, XLogP of 1.11, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide is sourced from PubChem (CID 69420933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).