N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide

C22H25BrN2O5S — CID 17356384

IUPACN-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCOC)c(Br)c2)cc1
InChIInChI=1S/C22H25BrN2O5S/c1-4-12-25(13-5-2)31(27,28)19-9-7-18(8-10-19)24-22(26)17-6-11-21(20(23)16-17)30-15-14-29-3/h4-11,16H,1-2,12-15H2,3H3,(H,24,26)
InChIKeyJQIRXXWLGMQAAU-UHFFFAOYSA-N
MW509.42 g/mol
LogP4.09
Rot. Bonds12

About N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide

N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide (PubChem CID 17356384) has the molecular formula C22H25BrN2O5S and a molecular weight of 509.42 g/mol. Its IUPAC name is N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide.

Molecular Properties

Compound NameN-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
PubChem CID17356384
Molecular FormulaC22H25BrN2O5S
Molecular Weight509.42 g/mol
Exact Mass508.07
IUPAC NameN-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide
SMILESC=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCOC)c(Br)c2)cc1
InChIInChI=1S/C22H25BrN2O5S/c1-4-12-25(13-5-2)31(27,28)19-9-7-18(8-10-19)24-22(26)17-6-11-21(20(23)16-17)30-15-14-29-3/h4-11,16H,1-2,12-15H2,3H3,(H,24,26)
InChIKeyJQIRXXWLGMQAAU-UHFFFAOYSA-N
XLogP4.09
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.42
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-propoxybenzamide
CID 17342760
3-bromo-N-[4-(diethylsulfamoyl)phenyl]-4-methoxybenzamide
CID 1011816
3-bromo-N-[[4-(dimethylsulfamoyl)phenyl]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17356927
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-5-bromo-2-butoxybenzamide
CID 17350017
3-bromo-N-[4-[[4-[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]phenyl]methyl]phenyl]-4-(2-methoxyethoxy)benzamide
CID 17357137
3-bromo-4-(2-methoxyethoxy)-N-prop-2-enylbenzamide
CID 15943188
N-[4-[[[3-bromo-4-(2-methoxyethoxy)benzoyl]amino]carbamoyl]phenyl]-4-tert-butylbenzamide
CID 17356679
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-4-hexoxybenzamide
CID 4933660
N-[[4-[bis(prop-2-enyl)sulfamoyl]phenyl]carbamothioyl]-5-bromo-2-propoxybenzamide
CID 17352062
3-bromo-N-[4-(tert-butylcarbamoyl)phenyl]-4-(2-methoxyethoxy)benzamide
CID 17199567
N-[bis(prop-2-enyl)carbamothioyl]-3-bromo-4-(2-methoxyethoxy)benzamide
CID 17356936
3-bromo-N-[4-[cyclohexyl(methyl)sulfamoyl]phenyl]-4-propoxybenzamide
CID 17342762

Frequently Asked Questions

What is the IUPAC name of N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The IUPAC name of N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide (CID 17356384) is N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide.
What is the SMILES notation for N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The canonical SMILES for N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide is C=CCN(CC=C)S(=O)(=O)c1ccc(NC(=O)c2ccc(OCCOC)c(Br)c2)cc1.
What is the InChIKey of N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
The InChIKey is JQIRXXWLGMQAAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25BrN2O5S/c1-4-12-25(13-5-2)31(27,28)19-9-7-18(8-10-19)24-22(26)17-6-11-21(20(23)16-17)30-15-14-29-3/h4-11,16H,1-2,12-15H2,3H3,(H,24,26).
What are the key properties of N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide?
N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide has a molecular weight of 509.42 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[bis(prop-2-enyl)sulfamoyl]phenyl]-3-bromo-4-(2-methoxyethoxy)benzamide is sourced from PubChem (CID 17356384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).