2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide

C18H16Br3N3O2S — CID 91259405

IUPAC2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide
SMILESN#CN1CCC(N(Cc2ccc(Br)cc2)S(=O)(=O)c2cc(Br)ccc2Br)C1
InChIInChI=1S/C18H16Br3N3O2S/c19-14-3-1-13(2-4-14)10-24(16-7-8-23(11-16)12-22)27(25,26)18-9-15(20)5-6-17(18)21/h1-6,9,16H,7-8,10-11H2
InChIKeyZZQSJWBMQFTLAE-UHFFFAOYSA-N
MW578.12 g/mol
LogP4.72
Rot. Bonds5

About 2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide

2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide (PubChem CID 91259405) has the molecular formula C18H16Br3N3O2S and a molecular weight of 578.12 g/mol. Its IUPAC name is 2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide.

Molecular Properties

Compound Name2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide
PubChem CID91259405
Molecular FormulaC18H16Br3N3O2S
Molecular Weight578.12 g/mol
Exact Mass574.85
IUPAC Name2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide
SMILESN#CN1CCC(N(Cc2ccc(Br)cc2)S(=O)(=O)c2cc(Br)ccc2Br)C1
InChIInChI=1S/C18H16Br3N3O2S/c19-14-3-1-13(2-4-14)10-24(16-7-8-23(11-16)12-22)27(25,26)18-9-15(20)5-6-17(18)21/h1-6,9,16H,7-8,10-11H2
InChIKeyZZQSJWBMQFTLAE-UHFFFAOYSA-N
XLogP4.72
TPSA64.41 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.12
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide?
The IUPAC name of 2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide (CID 91259405) is 2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide.
What is the SMILES notation for 2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide?
The canonical SMILES for 2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide is N#CN1CCC(N(Cc2ccc(Br)cc2)S(=O)(=O)c2cc(Br)ccc2Br)C1.
What is the InChIKey of 2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide?
The InChIKey is ZZQSJWBMQFTLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Br3N3O2S/c19-14-3-1-13(2-4-14)10-24(16-7-8-23(11-16)12-22)27(25,26)18-9-15(20)5-6-17(18)21/h1-6,9,16H,7-8,10-11H2.
What are the key properties of 2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide?
2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide has a molecular weight of 578.12 g/mol, XLogP of 4.72, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)benzenesulfonamide is sourced from PubChem (CID 91259405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).