4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide

C23H28F2N2O4S — CID 133261945

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
SMILESCc1ccc2c(c1)C(NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2
InChIInChI=1S/C23H28F2N2O4S/c1-15-7-10-21-17(12-15)20(14-23(2,3)31-21)26-22(28)6-5-11-27(32(4,29)30)16-8-9-18(24)19(25)13-16/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,26,28)
InChIKeyMBJCRRCGOCNXRS-UHFFFAOYSA-N
MW466.55 g/mol
LogP4.24
Rot. Bonds7

About 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide

4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide (PubChem CID 133261945) has the molecular formula C23H28F2N2O4S and a molecular weight of 466.55 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
PubChem CID133261945
Molecular FormulaC23H28F2N2O4S
Molecular Weight466.55 g/mol
Exact Mass466.17
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
SMILESCc1ccc2c(c1)C(NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2
InChIInChI=1S/C23H28F2N2O4S/c1-15-7-10-21-17(12-15)20(14-23(2,3)31-21)26-22(28)6-5-11-27(32(4,29)30)16-8-9-18(24)19(25)13-16/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,26,28)
InChIKeyMBJCRRCGOCNXRS-UHFFFAOYSA-N
XLogP4.24
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.55
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 133224712
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30253193
4-[benzenesulfonyl(methyl)amino]-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 132668969
2-(4-fluorophenyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 133166469
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(4R)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30218964
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide
CID 100735613
3-(4-chlorophenyl)-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 100590438
2-(2-fluorophenyl)-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100636989
2-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 43896076
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133161092
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,5-dimethylphenyl)butanamide
CID 53287780
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125049385

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide (CID 133261945) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide is Cc1ccc2c(c1)C(NC(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O)CC(C)(C)O2.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
The InChIKey is MBJCRRCGOCNXRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F2N2O4S/c1-15-7-10-21-17(12-15)20(14-23(2,3)31-21)26-22(28)6-5-11-27(32(4,29)30)16-8-9-18(24)19(25)13-16/h7-10,12-13,20H,5-6,11,14H2,1-4H3,(H,26,28).
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide has a molecular weight of 466.55 g/mol, XLogP of 4.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide is sourced from PubChem (CID 133261945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).