2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide

C21H14BrCl5N2O3S — CID 21372976

IUPAC2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C21H14BrCl5N2O3S/c22-13-2-5-15(6-3-13)33(31,32)29(10-12-1-4-14(23)7-16(12)24)11-21(30)28-20-9-18(26)17(25)8-19(20)27/h1-9H,10-11H2,(H,28,30)
InChIKeyLPECEINPQCEREQ-UHFFFAOYSA-N
MW631.59 g/mol
LogP7.55
Rot. Bonds7

About 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide

2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide (PubChem CID 21372976) has the molecular formula C21H14BrCl5N2O3S and a molecular weight of 631.59 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide
PubChem CID21372976
Molecular FormulaC21H14BrCl5N2O3S
Molecular Weight631.59 g/mol
Exact Mass627.84
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C21H14BrCl5N2O3S/c22-13-2-5-15(6-3-13)33(31,32)29(10-12-1-4-14(23)7-16(12)24)11-21(30)28-20-9-18(26)17(25)8-19(20)27/h1-9H,10-11H2,(H,28,30)
InChIKeyLPECEINPQCEREQ-UHFFFAOYSA-N
XLogP7.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.59
LogP ≤ 57.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(4-chloro-2-methylphenyl)acetamide
CID 126371814
4-bromo-N-[(2,4-dichlorophenyl)methyl]-N-(2-hydrazinyl-2-oxoethyl)benzenesulfonamide
CID 126371825
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-tert-butylacetamide
CID 126371780
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-(2,4-dichlorophenyl)acetamide
CID 126096666
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2-phenylsulfanylphenyl)acetamide
CID 126371967
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4-dimethoxyphenyl)acetamide
CID 21372993
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclopropylacetamide
CID 126371963
2-[(4-bromophenyl)sulfonyl-ethylamino]-N-(2,4-dichlorophenyl)acetamide
CID 3950421
N-(3-bromophenyl)-2-[(4-chlorophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide
CID 126079248
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[(E)-(3,4-dichlorophenyl)methylideneamino]acetamide
CID 126378249
2-[(4-chlorophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(3,5-dichlorophenyl)acetamide
CID 126068186
N-(5-chloro-2-methoxyphenyl)-2-[(4-chlorophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]acetamide
CID 126063511

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide (CID 21372976) is 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide is O=C(CN(Cc1ccc(Cl)cc1Cl)S(=O)(=O)c1ccc(Br)cc1)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide?
The InChIKey is LPECEINPQCEREQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrCl5N2O3S/c22-13-2-5-15(6-3-13)33(31,32)29(10-12-1-4-14(23)7-16(12)24)11-21(30)28-20-9-18(26)17(25)8-19(20)27/h1-9H,10-11H2,(H,28,30).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide?
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide has a molecular weight of 631.59 g/mol, XLogP of 7.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-(2,4,5-trichlorophenyl)acetamide is sourced from PubChem (CID 21372976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).