2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide

C20H22Br2N4O3S — CID 143767543

IUPAC2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1cccc(C(O)NC[C@H]2C[C@@H](NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)c1
InChIInChI=1S/C20H22Br2N4O3S/c1-13-3-2-4-14(7-13)20(27)24-10-17-9-16(11-26(17)12-23)25-30(28,29)19-8-15(21)5-6-18(19)22/h2-8,16-17,20,24-25,27H,9-11H2,1H3/t16-,17-,20?/m1/s1
InChIKeyZMQGTQQKYFWAGL-LGJCEAAXSA-N
MW558.30 g/mol
LogP3.00
Rot. Bonds7

About 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide

2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide (PubChem CID 143767543) has the molecular formula C20H22Br2N4O3S and a molecular weight of 558.30 g/mol. Its IUPAC name is 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
PubChem CID143767543
Molecular FormulaC20H22Br2N4O3S
Molecular Weight558.30 g/mol
Exact Mass555.98
IUPAC Name2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
SMILESCc1cccc(C(O)NC[C@H]2C[C@@H](NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)c1
InChIInChI=1S/C20H22Br2N4O3S/c1-13-3-2-4-14(7-13)20(27)24-10-17-9-16(11-26(17)12-23)25-30(28,29)19-8-15(21)5-6-18(19)22/h2-8,16-17,20,24-25,27H,9-11H2,1H3/t16-,17-,20?/m1/s1
InChIKeyZMQGTQQKYFWAGL-LGJCEAAXSA-N
XLogP3.00
TPSA105.46 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.30
LogP ≤ 53.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea
CID 25196692
N-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-2-phenylacetamide
CID 25196125
2,5-dibromo-N-[(3R,5R)-1-cyano-5-(pyrrolidin-1-ylmethyl)pyrrolidin-3-yl]benzenesulfonamide
CID 25196577
2,5-dibromo-N-[(5R)-1-cyano-5-propan-2-ylpyrrolidin-3-yl]benzenesulfonamide
CID 89142687
[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl-ethylcarbamic acid
CID 90744428
2,5-dibromo-N-[1-cyano-5-[(4-methoxyphenoxy)methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 76641268
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(prop-2-ynyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 25196576
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]pyrrolidin-3-yl]benzenesulfonamide;2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[methyl(oxan-4-ylmethyl)amino]methyl]pyrrolidin-3-yl]benzenesulfonamide
CID 87600343
tert-butyl (2R,4R)-4-[(2,5-dibromophenyl)sulfonylamino]-2-(hydroxymethyl)pyrrolidine-1-carboxylate
CID 70963376
(2R,4R)-2-(benzylcarbamoyloxymethyl)-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidine-1-carboxylic acid
CID 68850767
2,5-dibromo-N-(1-propylpiperidin-4-yl)benzenesulfonamide
CID 60664808
5-bromo-N-(1-cyano-5-methylpyrrolidin-3-yl)-2,4-difluorobenzenesulfonamide
CID 76641278

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide (CID 143767543) is 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide is Cc1cccc(C(O)NC[C@H]2C[C@@H](NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)c1.
What is the InChIKey of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
The InChIKey is ZMQGTQQKYFWAGL-LGJCEAAXSA-N. The full InChI is InChI=1S/C20H22Br2N4O3S/c1-13-3-2-4-14(7-13)20(27)24-10-17-9-16(11-26(17)12-23)25-30(28,29)19-8-15(21)5-6-18(19)22/h2-8,16-17,20,24-25,27H,9-11H2,1H3/t16-,17-,20?/m1/s1.
What are the key properties of 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide?
2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide has a molecular weight of 558.30 g/mol, XLogP of 3.00, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(3R,5R)-1-cyano-5-[[[hydroxy-(3-methylphenyl)methyl]amino]methyl]pyrrolidin-3-yl]benzenesulfonamide is sourced from PubChem (CID 143767543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).