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

C22H19BrCl2N2O3S — CID 985380

IUPAC2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1Cl
InChIInChI=1S/C22H19BrCl2N2O3S/c23-18-7-11-20(12-8-18)31(29,30)27(14-16-5-9-19(24)10-6-16)15-22(28)26-13-17-3-1-2-4-21(17)25/h1-12H,13-15H2,(H,26,28)
InChIKeyCETMVOLVPRJJJB-UHFFFAOYSA-N
MW542.28 g/mol
LogP5.26
Rot. Bonds8

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

2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide (PubChem CID 985380) has the molecular formula C22H19BrCl2N2O3S and a molecular weight of 542.28 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide
PubChem CID985380
Molecular FormulaC22H19BrCl2N2O3S
Molecular Weight542.28 g/mol
Exact Mass539.97
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1Cl
InChIInChI=1S/C22H19BrCl2N2O3S/c23-18-7-11-20(12-8-18)31(29,30)27(14-16-5-9-19(24)10-6-16)15-22(28)26-13-17-3-1-2-4-21(17)25/h1-12H,13-15H2,(H,26,28)
InChIKeyCETMVOLVPRJJJB-UHFFFAOYSA-N
XLogP5.26
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.28
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide (CID 985380) is 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide is O=C(CN(Cc1ccc(Cl)cc1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccccc1Cl.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide?
The InChIKey is CETMVOLVPRJJJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrCl2N2O3S/c23-18-7-11-20(12-8-18)31(29,30)27(14-16-5-9-19(24)10-6-16)15-22(28)26-13-17-3-1-2-4-21(17)25/h1-12H,13-15H2,(H,26,28).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide?
2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide has a molecular weight of 542.28 g/mol, XLogP of 5.26, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(4-chlorophenyl)methyl]amino]-N-[(2-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 985380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).