2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

C19H21BrN2O3S2 — CID 112781729

IUPAC2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSCc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H21BrN2O3S2/c20-16-8-6-15(7-9-16)13-26-14-19(23)21-17-4-3-5-18(12-17)27(24,25)22-10-1-2-11-22/h3-9,12H,1-2,10-11,13-14H2,(H,21,23)
InChIKeyXNZPQBWURSEXSJ-UHFFFAOYSA-N
MW469.43 g/mol
LogP4.11
Rot. Bonds7

About 2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide

2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (PubChem CID 112781729) has the molecular formula C19H21BrN2O3S2 and a molecular weight of 469.43 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
PubChem CID112781729
Molecular FormulaC19H21BrN2O3S2
Molecular Weight469.43 g/mol
Exact Mass468.02
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
SMILESO=C(CSCc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C19H21BrN2O3S2/c20-16-8-6-15(7-9-16)13-26-14-19(23)21-17-4-3-5-18(12-17)27(24,25)22-10-1-2-11-22/h3-9,12H,1-2,10-11,13-14H2,(H,21,23)
InChIKeyXNZPQBWURSEXSJ-UHFFFAOYSA-N
XLogP4.11
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.43
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-benzylsulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7377209
2-[(3-methylphenyl)methylsulfanyl]-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 7926182
2-bromo-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 60651214
2-[(2-cyanophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8967393
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-phenylacetamide
CID 4785250
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[(3,5-dimethyl-1,2-oxazol-4-yl)methylsulfanyl]acetamide
CID 31766906
2-(4-bromo-2-methylanilino)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 46797807
3-(4-fluorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 30684734
3-(4-chlorophenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 24554825
2-(2-methylphenyl)-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8614711
3-(4-chlorophenyl)-N-(3-piperidin-1-ylsulfonylphenyl)propanamide
CID 41484446
2-piperidin-1-ium-1-yl-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide
CID 8894737

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide (CID 112781729) is 2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is O=C(CSCc1ccc(Br)cc1)Nc1cccc(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
The InChIKey is XNZPQBWURSEXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S2/c20-16-8-6-15(7-9-16)13-26-14-19(23)21-17-4-3-5-18(12-17)27(24,25)22-10-1-2-11-22/h3-9,12H,1-2,10-11,13-14H2,(H,21,23).
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide?
2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide has a molecular weight of 469.43 g/mol, XLogP of 4.11, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromophenyl)methylsulfanyl]-N-(3-pyrrolidin-1-ylsulfonylphenyl)acetamide is sourced from PubChem (CID 112781729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).