N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide

C16H17ClN2OS — CID 28546369

IUPACN-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide
SMILESNc1cc(Cl)ccc1NC(=O)CCCSc1ccccc1
InChIInChI=1S/C16H17ClN2OS/c17-12-8-9-15(14(18)11-12)19-16(20)7-4-10-21-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,18H2,(H,19,20)
InChIKeyUNCJMIHJYZRUSU-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.43
Rot. Bonds6

About N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide

N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide (PubChem CID 28546369) has the molecular formula C16H17ClN2OS and a molecular weight of 320.84 g/mol. Its IUPAC name is N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide.

Molecular Properties

Compound NameN-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide
PubChem CID28546369
Molecular FormulaC16H17ClN2OS
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC NameN-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide
SMILESNc1cc(Cl)ccc1NC(=O)CCCSc1ccccc1
InChIInChI=1S/C16H17ClN2OS/c17-12-8-9-15(14(18)11-12)19-16(20)7-4-10-21-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,18H2,(H,19,20)
InChIKeyUNCJMIHJYZRUSU-UHFFFAOYSA-N
XLogP4.43
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.43
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

N-(2-benzoyl-4-chlorophenyl)-4-phenylsulfanylbutanamide
CID 41085814
N-(2-amino-4-chlorophenyl)-3-(4-bromophenyl)sulfanylpropanamide
CID 43345364
N-(2-amino-4-chlorophenyl)-3-methylsulfanylpropanamide
CID 61023723
N-(5-chloro-2-morpholin-4-ylphenyl)-4-phenylsulfanylbutanamide
CID 4963910
N-(2,4-dibromophenyl)-4-phenylsulfanylbutanamide
CID 3694417
N-(2-amino-4-chlorophenyl)-4-[(2-methyl-1,2,4-triazol-3-yl)sulfanyl]butanamide
CID 104602993
4-(4-chlorophenyl)sulfanyl-N-(2,4-difluorophenyl)butanamide
CID 2088465
N-(2-amino-5-chlorophenyl)-4-phenoxybutanamide
CID 28515757
N-(2-amino-4-chlorophenyl)-4-(2-propoxyethoxy)butanamide
CID 63685216
N-(2-amino-4-chlorophenyl)-4-(2-methylbutylsulfanyl)butanamide
CID 107749008
ethyl 2-[4-(2-amino-4-chloroanilino)-4-oxobutyl]sulfanylacetate
CID 43618357
N-(2-amino-4-chlorophenyl)-4-(2-cyclobutylethoxy)butanamide
CID 106200088

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide?
The IUPAC name of N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide (CID 28546369) is N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide.
What is the SMILES notation for N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide?
The canonical SMILES for N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide is Nc1cc(Cl)ccc1NC(=O)CCCSc1ccccc1.
What is the InChIKey of N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide?
The InChIKey is UNCJMIHJYZRUSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c17-12-8-9-15(14(18)11-12)19-16(20)7-4-10-21-13-5-2-1-3-6-13/h1-3,5-6,8-9,11H,4,7,10,18H2,(H,19,20).
What are the key properties of N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide?
N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide has a molecular weight of 320.84 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-4-chlorophenyl)-4-phenylsulfanylbutanamide is sourced from PubChem (CID 28546369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).