4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide

C21H27ClN2O2S — CID 112764499

IUPAC4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
SMILESCOc1cccc(C(CNC(=O)CCCSc2ccc(Cl)cc2)N(C)C)c1
InChIInChI=1S/C21H27ClN2O2S/c1-24(2)20(16-6-4-7-18(14-16)26-3)15-23-21(25)8-5-13-27-19-11-9-17(22)10-12-19/h4,6-7,9-12,14,20H,5,8,13,15H2,1-3H3,(H,23,25)
InChIKeyDRBWWXJAXYEVAH-UHFFFAOYSA-N
MW406.98 g/mol
LogP4.64
Rot. Bonds10

About 4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide

4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide (PubChem CID 112764499) has the molecular formula C21H27ClN2O2S and a molecular weight of 406.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
PubChem CID112764499
Molecular FormulaC21H27ClN2O2S
Molecular Weight406.98 g/mol
Exact Mass406.15
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
SMILESCOc1cccc(C(CNC(=O)CCCSc2ccc(Cl)cc2)N(C)C)c1
InChIInChI=1S/C21H27ClN2O2S/c1-24(2)20(16-6-4-7-18(14-16)26-3)15-23-21(25)8-5-13-27-19-11-9-17(22)10-12-19/h4,6-7,9-12,14,20H,5,8,13,15H2,1-3H3,(H,23,25)
InChIKeyDRBWWXJAXYEVAH-UHFFFAOYSA-N
XLogP4.64
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.98
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-amino-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide
CID 24710565
methyl 6-[[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]-6-oxohexanoate
CID 99788340
N-[2-(4-chlorophenyl)-2-(dimethylamino)ethyl]-4-(3-methoxyphenyl)-4-oxobutanamide
CID 110621860
2-(2,6-dichlorophenyl)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 8796116
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-4-thiophen-2-ylbutanamide
CID 134057342
2-bromo-5-chloro-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 78849646
2-(4-chloro-2-methylphenoxy)-N-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]acetamide
CID 8796131
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3,3-dimethylbutanamide
CID 51186682
1-(3-chlorophenyl)-3-[(2R)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 41318353
N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(4-ethylphenyl)propanamide
CID 43044979
1-(5-chloro-2-methoxyphenyl)-3-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]urea
CID 55697126
N-[2-(3-chlorophenyl)-2-(dimethylamino)ethyl]-4-(4-methoxyphenyl)-4-oxobutanamide
CID 110623936

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide (CID 112764499) is 4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide is COc1cccc(C(CNC(=O)CCCSc2ccc(Cl)cc2)N(C)C)c1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide?
The InChIKey is DRBWWXJAXYEVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O2S/c1-24(2)20(16-6-4-7-18(14-16)26-3)15-23-21(25)8-5-13-27-19-11-9-17(22)10-12-19/h4,6-7,9-12,14,20H,5,8,13,15H2,1-3H3,(H,23,25).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide?
4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide has a molecular weight of 406.98 g/mol, XLogP of 4.64, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)sulfanyl-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]butanamide is sourced from PubChem (CID 112764499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).