2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide

C21H27ClN2OS — CID 133199616

IUPAC2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)NCc1ccc(N(CC)CC)cc1
InChIInChI=1S/C21H27ClN2OS/c1-4-20(26-19-13-9-17(22)10-14-19)21(25)23-15-16-7-11-18(12-8-16)24(5-2)6-3/h7-14,20H,4-6,15H2,1-3H3,(H,23,25)
InChIKeyAJIQXEMEZWCOEW-UHFFFAOYSA-N
MW390.98 g/mol
LogP5.37
Rot. Bonds9

About 2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide

2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide (PubChem CID 133199616) has the molecular formula C21H27ClN2OS and a molecular weight of 390.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide
PubChem CID133199616
Molecular FormulaC21H27ClN2OS
Molecular Weight390.98 g/mol
Exact Mass390.15
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)NCc1ccc(N(CC)CC)cc1
InChIInChI=1S/C21H27ClN2OS/c1-4-20(26-19-13-9-17(22)10-14-19)21(25)23-15-16-7-11-18(12-8-16)24(5-2)6-3/h7-14,20H,4-6,15H2,1-3H3,(H,23,25)
InChIKeyAJIQXEMEZWCOEW-UHFFFAOYSA-N
XLogP5.37
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.98
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-chlorophenyl)sulfanyl-N-[(4-ethoxyphenyl)methyl]butanamide
CID 94019624
2-(4-chlorophenyl)-N-[[4-(diethylamino)phenyl]methyl]acetamide
CID 100610001
(2S)-2-(4-chlorophenoxy)-N-[[4-(diethylamino)phenyl]methyl]propanamide
CID 100645893
2-(4-chlorophenyl)sulfanyl-N-[(3,4,5-trimethoxyphenyl)methyl]butanamide
CID 132663545
N-benzyl-2-phenylsulfanylbutanamide
CID 86913040
(2S)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100546648
(2R)-2-(4-chlorophenyl)sulfanyl-N-[[3-(trifluoromethyl)phenyl]methyl]butanamide
CID 100546639
(2R)-2-(4-chlorophenyl)sulfanyl-N-[3-(4-fluorophenyl)propyl]butanamide
CID 30394251
(2R)-2-(4-chlorophenyl)sulfanyl-N-propan-2-ylbutanamide
CID 30392493
(2S)-2-(4-chlorophenyl)sulfanyl-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]butanamide
CID 28635758
(2S)-N-[(4-chlorophenyl)methyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 848333
N-(2-benzylsulfanylethyl)-2-(4-chlorophenyl)sulfanylbutanamide
CID 43905507

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide (CID 133199616) is 2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide is CCC(Sc1ccc(Cl)cc1)C(=O)NCc1ccc(N(CC)CC)cc1.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide?
The InChIKey is AJIQXEMEZWCOEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2OS/c1-4-20(26-19-13-9-17(22)10-14-19)21(25)23-15-16-7-11-18(12-8-16)24(5-2)6-3/h7-14,20H,4-6,15H2,1-3H3,(H,23,25).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide?
2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide has a molecular weight of 390.98 g/mol, XLogP of 5.37, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)sulfanyl-N-[[4-(diethylamino)phenyl]methyl]butanamide is sourced from PubChem (CID 133199616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).