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

C23H25BrN4O4S — CID 11180149

IUPACN-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(NS(=O)(=O)c3ccccc3)cc2Br)N1
InChIInChI=1S/C23H25BrN4O4S/c24-20-13-16(27-33(30,31)19-6-2-1-3-7-19)9-11-22(20)32-15-17-8-10-21(26-17)23(29)28-12-4-5-18(28)14-25/h1-3,6-7,9,11,13,17-18,21,26-27H,4-5,8,10,12,15H2/t17-,18+,21+/m1/s1
InChIKeyATYBKJSLBVYTSI-LQWHRVPQSA-N
MW533.45 g/mol
LogP3.26
Rot. Bonds7

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

N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide (PubChem CID 11180149) has the molecular formula C23H25BrN4O4S and a molecular weight of 533.45 g/mol. Its IUPAC name is N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound NameN-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide
PubChem CID11180149
Molecular FormulaC23H25BrN4O4S
Molecular Weight533.45 g/mol
Exact Mass532.08
IUPAC NameN-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide
SMILESN#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(NS(=O)(=O)c3ccccc3)cc2Br)N1
InChIInChI=1S/C23H25BrN4O4S/c24-20-13-16(27-33(30,31)19-6-2-1-3-7-19)9-11-22(20)32-15-17-8-10-21(26-17)23(29)28-12-4-5-18(28)14-25/h1-3,6-7,9,11,13,17-18,21,26-27H,4-5,8,10,12,15H2/t17-,18+,21+/m1/s1
InChIKeyATYBKJSLBVYTSI-LQWHRVPQSA-N
XLogP3.26
TPSA111.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.45
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]benzenesulfonamide
CID 69420933
N-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methyl]benzenesulfonamide
CID 11537823
(2S)-1-[(2S,5R)-5-[[5-(benzylamino)-2-chlorophenoxy]methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69418394
(2S)-1-[(2S,5R)-5-[(2-methylphenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11278425
1-[2,4-dichloro-5-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]-3-phenylurea
CID 11397950
(2S)-1-[(2R,5R)-5-(naphthalen-1-yloxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 69420166
N-[4-cyano-3-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]sulfonylacetamide
CID 69421571
1-[5-[(2,6-dichlorophenoxy)methyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 18454667
5-(2-cyanopyrrolidine-1-carbonyl)-N-phenylpyrrolidine-2-carboxamide
CID 73033242
(2S)-1-[(2S,5S)-5-(hydroxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 11652956
(2S)-1-(2-anilinoacetyl)pyrrolidine-2-carbonitrile
CID 71567750
4-methylbenzenesulfonic acid;(2S)-1-[(2S)-4-(phenoxymethyl)pyrrolidine-2-carbonyl]pyrrolidine-2-carbonitrile
CID 87953283

Frequently Asked Questions

What is the IUPAC name of N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide?
The IUPAC name of N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide (CID 11180149) is N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide?
The canonical SMILES for N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide is N#C[C@@H]1CCCN1C(=O)[C@@H]1CC[C@H](COc2ccc(NS(=O)(=O)c3ccccc3)cc2Br)N1.
What is the InChIKey of N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide?
The InChIKey is ATYBKJSLBVYTSI-LQWHRVPQSA-N. The full InChI is InChI=1S/C23H25BrN4O4S/c24-20-13-16(27-33(30,31)19-6-2-1-3-7-19)9-11-22(20)32-15-17-8-10-21(26-17)23(29)28-12-4-5-18(28)14-25/h1-3,6-7,9,11,13,17-18,21,26-27H,4-5,8,10,12,15H2/t17-,18+,21+/m1/s1.
What are the key properties of N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide?
N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide has a molecular weight of 533.45 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-bromo-4-[[(2R,5S)-5-[(2S)-2-cyanopyrrolidine-1-carbonyl]pyrrolidin-2-yl]methoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 11180149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).