2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide

C28H32BrClN2O4S — CID 171777079

IUPAC2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide
SMILESCCCNS(=O)(=O)c1ccc(-c2ccccc2CN(Cc2cc(Cl)ccc2OCCC)C(=O)CBr)cc1
InChIInChI=1S/C28H32BrClN2O4S/c1-3-15-31-37(34,35)25-12-9-21(10-13-25)26-8-6-5-7-22(26)19-32(28(33)18-29)20-23-17-24(30)11-14-27(23)36-16-4-2/h5-14,17,31H,3-4,15-16,18-20H2,1-2H3
InChIKeySYKOUGZGDJXYOA-UHFFFAOYSA-N
MW608.00 g/mol
LogP6.41
Rot. Bonds13

About 2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide

2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide (PubChem CID 171777079) has the molecular formula C28H32BrClN2O4S and a molecular weight of 608.00 g/mol. Its IUPAC name is 2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide.

Molecular Properties

Compound Name2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide
PubChem CID171777079
Molecular FormulaC28H32BrClN2O4S
Molecular Weight608.00 g/mol
Exact Mass606.10
IUPAC Name2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide
SMILESCCCNS(=O)(=O)c1ccc(-c2ccccc2CN(Cc2cc(Cl)ccc2OCCC)C(=O)CBr)cc1
InChIInChI=1S/C28H32BrClN2O4S/c1-3-15-31-37(34,35)25-12-9-21(10-13-25)26-8-6-5-7-22(26)19-32(28(33)18-29)20-23-17-24(30)11-14-27(23)36-16-4-2/h5-14,17,31H,3-4,15-16,18-20H2,1-2H3
InChIKeySYKOUGZGDJXYOA-UHFFFAOYSA-N
XLogP6.41
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.00
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(propylsulfamoyl)phenyl]phenyl]-2-thiophen-3-ylacetamide
CID 171777081
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[3-[5-(propylsulfamoyl)thiophen-2-yl]phenyl]methyl]cyclopropanecarboxamide
CID 171777057
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[5-phenyl-2-(propylsulfamoyl)phenyl]-1-benzofuran-2-carboxamide
CID 175565321
N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]furan-3-carboxamide
CID 155533781
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-[(4-methylphenyl)sulfonylamino]propanamide
CID 9182964
2-(bromomethyl)-4-chloro-1-propoxybenzene
CID 43142008
N-(5-chloro-2-propoxyphenyl)-4-(ethylsulfamoyl)benzamide
CID 87047072
4-chloro-N-[2-(4-chloro-2-methylphenoxy)ethyl]benzenesulfonamide
CID 113102632
(2S)-2-amino-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[2-[4-(prop-2-ynylsulfamoyl)phenyl]ethyl]-3-thiophen-2-ylpropanamide
CID 155295005
2-(5-chloro-2-propoxyphenyl)-N-methylethanamine
CID 82550114
N-[(5-chloro-2-propoxyphenyl)methyl]propan-1-amine
CID 29224432
N-[(5-chloro-2-propoxyphenyl)methyl]-2-ethoxypropanamide
CID 119071472

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide?
The IUPAC name of 2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide (CID 171777079) is 2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide.
What is the SMILES notation for 2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide?
The canonical SMILES for 2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide is CCCNS(=O)(=O)c1ccc(-c2ccccc2CN(Cc2cc(Cl)ccc2OCCC)C(=O)CBr)cc1.
What is the InChIKey of 2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide?
The InChIKey is SYKOUGZGDJXYOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BrClN2O4S/c1-3-15-31-37(34,35)25-12-9-21(10-13-25)26-8-6-5-7-22(26)19-32(28(33)18-29)20-23-17-24(30)11-14-27(23)36-16-4-2/h5-14,17,31H,3-4,15-16,18-20H2,1-2H3.
What are the key properties of 2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide?
2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide has a molecular weight of 608.00 g/mol, XLogP of 6.41, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[(5-chloro-2-propoxyphenyl)methyl]-N-[[2-[4-(propylsulfamoyl)phenyl]phenyl]methyl]acetamide is sourced from PubChem (CID 171777079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).