2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide

C19H22BrClN2O4S — CID 126085750

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H22BrClN2O4S/c1-27-12-2-11-22-19(24)14-23(13-15-3-7-17(21)8-4-15)28(25,26)18-9-5-16(20)6-10-18/h3-10H,2,11-14H2,1H3,(H,22,24)
InChIKeyBAJGOEUNUSQTKH-UHFFFAOYSA-N
MW489.82 g/mol
LogP3.45
Rot. Bonds10

About 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide

2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide (PubChem CID 126085750) has the molecular formula C19H22BrClN2O4S and a molecular weight of 489.82 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide
PubChem CID126085750
Molecular FormulaC19H22BrClN2O4S
Molecular Weight489.82 g/mol
Exact Mass488.02
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide
SMILESCOCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H22BrClN2O4S/c1-27-12-2-11-22-19(24)14-23(13-15-3-7-17(21)8-4-15)28(25,26)18-9-5-16(20)6-10-18/h3-10H,2,11-14H2,1H3,(H,22,24)
InChIKeyBAJGOEUNUSQTKH-UHFFFAOYSA-N
XLogP3.45
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.82
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-ethoxypropyl)acetamide
CID 126331018
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-propylacetamide
CID 126099656
2-[(4-chlorophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(2-methoxyethyl)acetamide
CID 2292710
2-[(4-bromophenyl)sulfonyl-[(2-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide
CID 126209307
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 126066389
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126064644
2-[(4-bromophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(3-ethoxypropyl)acetamide
CID 126311474
2-[(4-bromophenyl)sulfonyl-[(4-methylphenyl)methyl]amino]-N-(3-ethoxypropyl)acetamide
CID 126331012
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874511
2-[benzyl-(4-chlorophenyl)sulfonylamino]-N-(3-ethoxypropyl)acetamide
CID 21380398
2-[(4-chlorophenyl)sulfonyl-[(4-fluorophenyl)methyl]amino]-N-(3-propan-2-yloxypropyl)acetamide
CID 126390921
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(3,4-dimethoxyphenyl)methyl]acetamide
CID 43872181

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide (CID 126085750) is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide is COCCCNC(=O)CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide?
The InChIKey is BAJGOEUNUSQTKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrClN2O4S/c1-27-12-2-11-22-19(24)14-23(13-15-3-7-17(21)8-4-15)28(25,26)18-9-5-16(20)6-10-18/h3-10H,2,11-14H2,1H3,(H,22,24).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide?
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide has a molecular weight of 489.82 g/mol, XLogP of 3.45, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(3-methoxypropyl)acetamide is sourced from PubChem (CID 126085750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).