2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide

C27H28BrCl2N3O5S2 — CID 43874580

IUPAC2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C27H28BrCl2N3O5S2/c28-22-7-11-24(12-8-22)40(37,38)33(18-21-6-13-25(29)26(30)16-21)19-27(34)31-17-20-4-9-23(10-5-20)39(35,36)32-14-2-1-3-15-32/h4-13,16H,1-3,14-15,17-19H2,(H,31,34)
InChIKeyPOVPRDAUFOCSHN-UHFFFAOYSA-N
MW689.48 g/mol
LogP5.44
Rot. Bonds10

About 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide

2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide (PubChem CID 43874580) has the molecular formula C27H28BrCl2N3O5S2 and a molecular weight of 689.48 g/mol. Its IUPAC name is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
PubChem CID43874580
Molecular FormulaC27H28BrCl2N3O5S2
Molecular Weight689.48 g/mol
Exact Mass687.00
IUPAC Name2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
SMILESO=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1
InChIInChI=1S/C27H28BrCl2N3O5S2/c28-22-7-11-24(12-8-22)40(37,38)33(18-21-6-13-25(29)26(30)16-21)19-27(34)31-17-20-4-9-23(10-5-20)39(35,36)32-14-2-1-3-15-32/h4-13,16H,1-3,14-15,17-19H2,(H,31,34)
InChIKeyPOVPRDAUFOCSHN-UHFFFAOYSA-N
XLogP5.44
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.48
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874513
2-[(4-bromophenyl)sulfonyl-(2-phenylethyl)amino]-N-[(4-pyrrolidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874397
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[(4-chlorophenyl)methyl]acetamide
CID 126066389
2-[(4-fluorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874524
2-[(4-bromophenyl)sulfonyl-[(2,4-dichlorophenyl)methyl]amino]-N-[2-(4-pyrrolidin-1-ylsulfonylphenyl)ethyl]acetamide
CID 100798420
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 126210808
2-[(3,4-dichlorophenyl)methyl-(4-methylphenyl)sulfonylamino]-N-(pyridin-4-ylmethyl)acetamide
CID 1276547
2-[benzyl-(4-ethoxyphenyl)sulfonylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874695
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-naphthalen-1-ylacetamide
CID 126201756
2-[(4-chlorophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-methoxyphenyl)methyl]acetamide
CID 126011388
2-[(2,5-dichlorophenyl)sulfonyl-methylamino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide
CID 43874576
2-[(4-bromophenyl)methyl-(4-chlorophenyl)sulfonylamino]-N-[[4-(dimethylsulfamoyl)phenyl]methyl]acetamide
CID 43874511

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
The IUPAC name of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide (CID 43874580) is 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
The canonical SMILES for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide is O=C(CN(Cc1ccc(Cl)c(Cl)c1)S(=O)(=O)c1ccc(Br)cc1)NCc1ccc(S(=O)(=O)N2CCCCC2)cc1.
What is the InChIKey of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
The InChIKey is POVPRDAUFOCSHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28BrCl2N3O5S2/c28-22-7-11-24(12-8-22)40(37,38)33(18-21-6-13-25(29)26(30)16-21)19-27(34)31-17-20-4-9-23(10-5-20)39(35,36)32-14-2-1-3-15-32/h4-13,16H,1-3,14-15,17-19H2,(H,31,34).
What are the key properties of 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide?
2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide has a molecular weight of 689.48 g/mol, XLogP of 5.44, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)sulfonyl-[(3,4-dichlorophenyl)methyl]amino]-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]acetamide is sourced from PubChem (CID 43874580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).