1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea

C21H23Br2N5O3S — CID 25196692

IUPAC1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)NC[C@H]2C[C@@H](NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)c1
InChIInChI=1S/C21H23Br2N5O3S/c1-13-5-14(2)7-16(6-13)26-21(29)25-10-18-9-17(11-28(18)12-24)27-32(30,31)20-8-15(22)3-4-19(20)23/h3-8,17-18,27H,9-11H2,1-2H3,(H2,25,26,29)/t17-,18-/m1/s1
InChIKeyGWNARJIGKAYOGU-QZTJIDSGSA-N
MW585.32 g/mol
LogP3.85
Rot. Bonds6

About 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea

1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea (PubChem CID 25196692) has the molecular formula C21H23Br2N5O3S and a molecular weight of 585.32 g/mol. Its IUPAC name is 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea.

Molecular Properties

Compound Name1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea
PubChem CID25196692
Molecular FormulaC21H23Br2N5O3S
Molecular Weight585.32 g/mol
Exact Mass582.99
IUPAC Name1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea
SMILESCc1cc(C)cc(NC(=O)NC[C@H]2C[C@@H](NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)c1
InChIInChI=1S/C21H23Br2N5O3S/c1-13-5-14(2)7-16(6-13)26-21(29)25-10-18-9-17(11-28(18)12-24)27-32(30,31)20-8-15(22)3-4-19(20)23/h3-8,17-18,27H,9-11H2,1-2H3,(H2,25,26,29)/t17-,18-/m1/s1
InChIKeyGWNARJIGKAYOGU-QZTJIDSGSA-N
XLogP3.85
TPSA114.33 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.32
LogP ≤ 53.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea?
The IUPAC name of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea (CID 25196692) is 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea.
What is the SMILES notation for 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea?
The canonical SMILES for 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea is Cc1cc(C)cc(NC(=O)NC[C@H]2C[C@@H](NS(=O)(=O)c3cc(Br)ccc3Br)CN2C#N)c1.
What is the InChIKey of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea?
The InChIKey is GWNARJIGKAYOGU-QZTJIDSGSA-N. The full InChI is InChI=1S/C21H23Br2N5O3S/c1-13-5-14(2)7-16(6-13)26-21(29)25-10-18-9-17(11-28(18)12-24)27-32(30,31)20-8-15(22)3-4-19(20)23/h3-8,17-18,27H,9-11H2,1-2H3,(H2,25,26,29)/t17-,18-/m1/s1.
What are the key properties of 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea?
1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea has a molecular weight of 585.32 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2R,4R)-1-cyano-4-[(2,5-dibromophenyl)sulfonylamino]pyrrolidin-2-yl]methyl]-3-(3,5-dimethylphenyl)urea is sourced from PubChem (CID 25196692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).