2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide

C22H26ClNO2S — CID 132662167

IUPAC2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)NC1CC(C)(C)Oc2ccc(C)cc21
InChIInChI=1S/C22H26ClNO2S/c1-5-20(27-16-9-7-15(23)8-10-16)21(25)24-18-13-22(3,4)26-19-11-6-14(2)12-17(18)19/h6-12,18,20H,5,13H2,1-4H3,(H,24,25)
InChIKeyDAWCNCLFUJBDAC-UHFFFAOYSA-N
MW403.98 g/mol
LogP5.94
Rot. Bonds5

About 2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide

2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide (PubChem CID 132662167) has the molecular formula C22H26ClNO2S and a molecular weight of 403.98 g/mol. Its IUPAC name is 2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide.

Molecular Properties

Compound Name2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
PubChem CID132662167
Molecular FormulaC22H26ClNO2S
Molecular Weight403.98 g/mol
Exact Mass403.14
IUPAC Name2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
SMILESCCC(Sc1ccc(Cl)cc1)C(=O)NC1CC(C)(C)Oc2ccc(C)cc21
InChIInChI=1S/C22H26ClNO2S/c1-5-20(27-16-9-7-15(23)8-10-16)21(25)24-18-13-22(3,4)26-19-11-6-14(2)12-17(18)19/h6-12,18,20H,5,13H2,1-4H3,(H,24,25)
InChIKeyDAWCNCLFUJBDAC-UHFFFAOYSA-N
XLogP5.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.98
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-chlorophenoxy)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132656171
3-(4-chlorophenyl)-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100590438
(E)-3-(4-chlorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)prop-2-enamide
CID 132653752
4-chloro-2-fluoro-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 133201576
1-propyl-3-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]urea
CID 100748872
2-(2-fluorophenyl)-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100636989
2-(4-chlorophenyl)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132652521
1-(6-chloro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-ethylurea
CID 11208334
2-(4-chlorophenoxy)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132656172
4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 132662172
1-(3-chlorophenyl)-3-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)urea
CID 132652579
2-(4-methoxyphenoxy)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132655388

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
The IUPAC name of 2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide (CID 132662167) is 2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide.
What is the SMILES notation for 2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
The canonical SMILES for 2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide is CCC(Sc1ccc(Cl)cc1)C(=O)NC1CC(C)(C)Oc2ccc(C)cc21.
What is the InChIKey of 2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
The InChIKey is DAWCNCLFUJBDAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2S/c1-5-20(27-16-9-7-15(23)8-10-16)21(25)24-18-13-22(3,4)26-19-11-6-14(2)12-17(18)19/h6-12,18,20H,5,13H2,1-4H3,(H,24,25).
What are the key properties of 2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide has a molecular weight of 403.98 g/mol, XLogP of 5.94, 5 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-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide is sourced from PubChem (CID 132662167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).