2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide

C16H17IN2OS — CID 18894354

IUPAC2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C16H17IN2OS/c1-2-15(21-14-5-3-4-12(18)10-14)16(20)19-13-8-6-11(17)7-9-13/h3-10,15H,2,18H2,1H3,(H,19,20)
InChIKeyFIFNGUPRJUFWCK-UHFFFAOYSA-N
MW412.30 g/mol
LogP4.38
Rot. Bonds5

About 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide

2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide (PubChem CID 18894354) has the molecular formula C16H17IN2OS and a molecular weight of 412.30 g/mol. Its IUPAC name is 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide.

Molecular Properties

Compound Name2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
PubChem CID18894354
Molecular FormulaC16H17IN2OS
Molecular Weight412.30 g/mol
Exact Mass412.01
IUPAC Name2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide
SMILESCCC(Sc1cccc(N)c1)C(=O)Nc1ccc(I)cc1
InChIInChI=1S/C16H17IN2OS/c1-2-15(21-14-5-3-4-12(18)10-14)16(20)19-13-8-6-11(17)7-9-13/h3-10,15H,2,18H2,1H3,(H,19,20)
InChIKeyFIFNGUPRJUFWCK-UHFFFAOYSA-N
XLogP4.38
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.30
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-aminophenyl)sulfanyl-N-(4-methoxyphenyl)butanamide
CID 18894350
2-(3-aminophenyl)sulfanyl-N-(4-butoxyphenyl)butanamide
CID 18894361
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 18901408
2-(3-aminophenyl)sulfanyl-N-[3-(trifluoromethyl)phenyl]butanamide
CID 18894310
N-[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]-4-methylbenzamide
CID 18907168
2-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 18895732
2-(3-aminophenyl)sulfanyl-N-(2-fluorophenyl)butanamide
CID 18894352
2-(3-aminophenyl)sulfanyl-N-naphthalen-1-ylbutanamide
CID 18894343
2-(3-aminophenyl)sulfanyl-N-[4-(1,3-benzoxazol-2-yl)phenyl]butanamide
CID 18894376
2-(3-aminophenyl)sulfanylbutanoic acid
CID 79133300
6-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896308
2-(3-aminophenyl)sulfanyl-N-(5-methyl-1,3,4-thiadiazol-2-yl)butanamide
CID 18894694

Frequently Asked Questions

What is the IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide?
The IUPAC name of 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide (CID 18894354) is 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide.
What is the SMILES notation for 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide?
The canonical SMILES for 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide is CCC(Sc1cccc(N)c1)C(=O)Nc1ccc(I)cc1.
What is the InChIKey of 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide?
The InChIKey is FIFNGUPRJUFWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17IN2OS/c1-2-15(21-14-5-3-4-12(18)10-14)16(20)19-13-8-6-11(17)7-9-13/h3-10,15H,2,18H2,1H3,(H,19,20).
What are the key properties of 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide?
2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide has a molecular weight of 412.30 g/mol, XLogP of 4.38, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminophenyl)sulfanyl-N-(4-iodophenyl)butanamide is sourced from PubChem (CID 18894354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).