4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide

C22H26ClNO2S — CID 132662172

IUPAC4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide
SMILESCc1ccc2c(c1)OC(C)(C)CC2NC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO2S/c1-15-6-11-18-19(14-22(2,3)26-20(18)13-15)24-21(25)5-4-12-27-17-9-7-16(23)8-10-17/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,24,25)
InChIKeyJFQBUWMFQNWDBB-UHFFFAOYSA-N
MW403.98 g/mol
LogP5.94
Rot. Bonds6

About 4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide

4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide (PubChem CID 132662172) has the molecular formula C22H26ClNO2S and a molecular weight of 403.98 g/mol. Its IUPAC name is 4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide.

Molecular Properties

Compound Name4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide
PubChem CID132662172
Molecular FormulaC22H26ClNO2S
Molecular Weight403.98 g/mol
Exact Mass403.14
IUPAC Name4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide
SMILESCc1ccc2c(c1)OC(C)(C)CC2NC(=O)CCCSc1ccc(Cl)cc1
InChIInChI=1S/C22H26ClNO2S/c1-15-6-11-18-19(14-22(2,3)26-20(18)13-15)24-21(25)5-4-12-27-17-9-7-16(23)8-10-17/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,24,25)
InChIKeyJFQBUWMFQNWDBB-UHFFFAOYSA-N
XLogP5.94
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.98
LogP ≤ 55.94
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

2-(4-chlorophenyl)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132652521
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-3-phenylsulfanylpropanamide
CID 132652300
3-(4-chlorophenyl)-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100590438
1-(4-chlorophenyl)-3-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]thiourea
CID 100719343
2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43899067
3-chloro-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)benzamide
CID 132651440
2-(3-bromophenyl)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100701250
1-[(4-chlorophenyl)methyl]-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]piperidine-4-carboxamide
CID 94013829
2-(2-fluorophenoxy)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132652411
3-(4,6-dimethyl-2-oxopyrimidin-1-yl)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 126444902
2-(2-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30219598
2-(4-chlorophenyl)sulfanyl-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 132662167

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
The IUPAC name of 4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide (CID 132662172) is 4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide.
What is the SMILES notation for 4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
The canonical SMILES for 4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide is Cc1ccc2c(c1)OC(C)(C)CC2NC(=O)CCCSc1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
The InChIKey is JFQBUWMFQNWDBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO2S/c1-15-6-11-18-19(14-22(2,3)26-20(18)13-15)24-21(25)5-4-12-27-17-9-7-16(23)8-10-17/h6-11,13,19H,4-5,12,14H2,1-3H3,(H,24,25).
What are the key properties of 4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
4-(4-chlorophenyl)sulfanyl-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide has a molecular weight of 403.98 g/mol, XLogP of 5.94, 6 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-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)butanamide is sourced from PubChem (CID 132662172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).