2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide

C15H23BrN2OS — CID 82840579

IUPAC2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CSc1ccc(N)cc1Br
InChIInChI=1S/C15H23BrN2OS/c1-3-4-5-6-11(2)18-15(19)10-20-14-8-7-12(17)9-13(14)16/h7-9,11H,3-6,10,17H2,1-2H3,(H,18,19)
InChIKeyRSMJQVTYSRHLOO-UHFFFAOYSA-N
MW359.33 g/mol
LogP4.21
Rot. Bonds8

About 2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide

2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide (PubChem CID 82840579) has the molecular formula C15H23BrN2OS and a molecular weight of 359.33 g/mol. Its IUPAC name is 2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide.

Molecular Properties

Compound Name2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide
PubChem CID82840579
Molecular FormulaC15H23BrN2OS
Molecular Weight359.33 g/mol
Exact Mass358.07
IUPAC Name2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide
SMILESCCCCCC(C)NC(=O)CSc1ccc(N)cc1Br
InChIInChI=1S/C15H23BrN2OS/c1-3-4-5-6-11(2)18-15(19)10-20-14-8-7-12(17)9-13(14)16/h7-9,11H,3-6,10,17H2,1-2H3,(H,18,19)
InChIKeyRSMJQVTYSRHLOO-UHFFFAOYSA-N
XLogP4.21
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.33
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(4-amino-2-bromophenyl)sulfanyl-N-(2-methyl-4-oxopentan-3-yl)acetamide
CID 82841898
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-methylpropyl)acetamide
CID 82840597
2-(4-amino-2-bromophenyl)sulfanyl-N-prop-2-ynylacetamide
CID 82840777
3-(4-aminophenyl)-N-octan-2-ylbutanamide
CID 104502252
2-(5-amino-2-chlorophenyl)sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 79134546
2-(4-amino-2-bromophenyl)sulfanyl-N-(2-bromophenyl)acetamide
CID 82841973
2-(4-amino-2-bromophenyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 82841648
2-(5-amino-2-methylphenyl)sulfanyl-N-(5-methylhexan-2-yl)acetamide
CID 79141614
2-(4-amino-2-bromophenyl)sulfanyl-N-ethyl-N-methylacetamide
CID 82841917
2-(4-amino-2-bromophenyl)sulfanyl-N-(2,6-difluorophenyl)acetamide
CID 82838734
2-(4-amino-2-bromophenyl)sulfanyl-N-(3,4-dichlorophenyl)acetamide
CID 82838705
2-(4-amino-2-bromophenyl)sulfanyl-N-(3-chloro-2-methylphenyl)acetamide
CID 82838713

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide?
The IUPAC name of 2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide (CID 82840579) is 2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide.
What is the SMILES notation for 2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide?
The canonical SMILES for 2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide is CCCCCC(C)NC(=O)CSc1ccc(N)cc1Br.
What is the InChIKey of 2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide?
The InChIKey is RSMJQVTYSRHLOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2OS/c1-3-4-5-6-11(2)18-15(19)10-20-14-8-7-12(17)9-13(14)16/h7-9,11H,3-6,10,17H2,1-2H3,(H,18,19).
What are the key properties of 2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide?
2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide has a molecular weight of 359.33 g/mol, XLogP of 4.21, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-2-bromophenyl)sulfanyl-N-heptan-2-ylacetamide is sourced from PubChem (CID 82840579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).