4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide

C17H27ClN2OS — CID 112792876

IUPAC4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide
SMILESCN(C)CC(C)(C)CNC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN2OS/c1-17(2,13-20(3)4)12-19-16(21)6-5-11-22-15-9-7-14(18)8-10-15/h7-10H,5-6,11-13H2,1-4H3,(H,19,21)
InChIKeyATACKVGYNLACFP-UHFFFAOYSA-N
MW342.94 g/mol
LogP3.92
Rot. Bonds9

About 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide (PubChem CID 112792876) has the molecular formula C17H27ClN2OS and a molecular weight of 342.94 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide
PubChem CID112792876
Molecular FormulaC17H27ClN2OS
Molecular Weight342.94 g/mol
Exact Mass342.15
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide
SMILESCN(C)CC(C)(C)CNC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C17H27ClN2OS/c1-17(2,13-20(3)4)12-19-16(21)6-5-11-22-15-9-7-14(18)8-10-15/h7-10H,5-6,11-13H2,1-4H3,(H,19,21)
InChIKeyATACKVGYNLACFP-UHFFFAOYSA-N
XLogP3.92
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.94
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chlorophenyl)sulfanyl-N-(2-hydroxy-2-methylbutyl)butanamide
CID 65109878
ethyl 2-[4-(4-chlorophenyl)sulfanylbutanoylamino]acetate
CID 60811652
4-(4-chlorophenyl)sulfanyl-N-[(2R)-2-hydroxy-3,3-dimethylbutyl]butanamide
CID 96542840
4-(4-chlorophenyl)sulfanyl-N-[(2-methylpropan-2-yl)oxy]butanamide
CID 82726194
4-(4-chlorophenyl)sulfanyl-N-(2-hydroxyethyl)butanamide
CID 43388979
4-(4-chlorophenyl)sulfanyl-N-[2-(methylamino)ethyl]butanamide;hydrochloride
CID 119500449
4-(4-chlorophenyl)sulfanyl-N-[2-(diethylamino)ethyl]butanamide
CID 112759806
4-(4-chlorophenyl)sulfanyl-N-[2-oxo-2-(propan-2-ylamino)ethyl]butanamide
CID 27742915
N-[3-(dimethylamino)-2-hydroxy-2-methylpropyl]-3-(4-fluorophenyl)sulfanylpropanamide
CID 103839576
N-(2-bromoprop-2-enyl)-4-(4-chlorophenyl)sulfanylbutanamide
CID 113227505
6-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]hexanamide
CID 24697839
7-amino-N-[3-(dimethylamino)-2,2-dimethylpropyl]heptanamide
CID 24701938

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide (CID 112792876) is 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide is CN(C)CC(C)(C)CNC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide?
The InChIKey is ATACKVGYNLACFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27ClN2OS/c1-17(2,13-20(3)4)12-19-16(21)6-5-11-22-15-9-7-14(18)8-10-15/h7-10H,5-6,11-13H2,1-4H3,(H,19,21).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide has a molecular weight of 342.94 g/mol, XLogP of 3.92, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[3-(dimethylamino)-2,2-dimethylpropyl]butanamide is sourced from PubChem (CID 112792876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).