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

C20H22BrN3O4S — CID 90698901

IUPACN-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(Br)cc2)C2CCN(C#N)C2)c1
InChIInChI=1S/C20H22BrN3O4S/c1-27-18-7-8-19(28-2)20(11-18)29(25,26)24(17-9-10-23(13-17)14-22)12-15-3-5-16(21)6-4-15/h3-8,11,17H,9-10,12-13H2,1-2H3
InChIKeyFCQMMFLCXJLGIK-UHFFFAOYSA-N
MW480.38 g/mol
LogP3.21
Rot. Bonds7

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

N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide (PubChem CID 90698901) has the molecular formula C20H22BrN3O4S and a molecular weight of 480.38 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide
PubChem CID90698901
Molecular FormulaC20H22BrN3O4S
Molecular Weight480.38 g/mol
Exact Mass479.05
IUPAC NameN-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide
SMILESCOc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(Br)cc2)C2CCN(C#N)C2)c1
InChIInChI=1S/C20H22BrN3O4S/c1-27-18-7-8-19(28-2)20(11-18)29(25,26)24(17-9-10-23(13-17)14-22)12-15-3-5-16(21)6-4-15/h3-8,11,17H,9-10,12-13H2,1-2H3
InChIKeyFCQMMFLCXJLGIK-UHFFFAOYSA-N
XLogP3.21
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.38
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide?
The IUPAC name of N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide (CID 90698901) is N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide?
The canonical SMILES for N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide is COc1ccc(OC)c(S(=O)(=O)N(Cc2ccc(Br)cc2)C2CCN(C#N)C2)c1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide?
The InChIKey is FCQMMFLCXJLGIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O4S/c1-27-18-7-8-19(28-2)20(11-18)29(25,26)24(17-9-10-23(13-17)14-22)12-15-3-5-16(21)6-4-15/h3-8,11,17H,9-10,12-13H2,1-2H3.
What are the key properties of N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide?
N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide has a molecular weight of 480.38 g/mol, XLogP of 3.21, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-N-(1-cyanopyrrolidin-3-yl)-2,5-dimethoxybenzenesulfonamide is sourced from PubChem (CID 90698901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).