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

C22H26F2N2O4S — CID 133224712

IUPAC4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
SMILESCC1(C)CC(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H26F2N2O4S/c1-22(2)14-19(16-7-4-5-8-20(16)30-22)25-21(27)9-6-12-26(31(3,28)29)15-10-11-17(23)18(24)13-15/h4-5,7-8,10-11,13,19H,6,9,12,14H2,1-3H3,(H,25,27)
InChIKeyUZYVDBWSGXKAFG-UHFFFAOYSA-N
MW452.52 g/mol
LogP3.93
Rot. Bonds7

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

4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide (PubChem CID 133224712) has the molecular formula C22H26F2N2O4S and a molecular weight of 452.52 g/mol. Its IUPAC name is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide.

Molecular Properties

Compound Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
PubChem CID133224712
Molecular FormulaC22H26F2N2O4S
Molecular Weight452.52 g/mol
Exact Mass452.16
IUPAC Name4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
SMILESCC1(C)CC(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C22H26F2N2O4S/c1-22(2)14-19(16-7-4-5-8-20(16)30-22)25-21(27)9-6-12-26(31(3,28)29)15-10-11-17(23)18(24)13-15/h4-5,7-8,10-11,13,19H,6,9,12,14H2,1-3H3,(H,25,27)
InChIKeyUZYVDBWSGXKAFG-UHFFFAOYSA-N
XLogP3.93
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 133261945
2-(3-chloro-4-fluoro-N-methylsulfonylanilino)-N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30245869
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100768986
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30253193
N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-4-(N-methylsulfonylanilino)butanamide
CID 132673857
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133161092
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 125060067
N-[(4S)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(2-fluoro-N-methylsulfonylanilino)acetamide
CID 30221696
4-amino-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide;hydrochloride
CID 119331773
2-(2,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)acetamide
CID 132667340
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4S)-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]butanamide
CID 100735613
4-(3,4-difluoro-N-methylsulfonylanilino)-N-phenylbutanamide
CID 53287713

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide?
The IUPAC name of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide (CID 133224712) is 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide.
What is the SMILES notation for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide?
The canonical SMILES for 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide is CC1(C)CC(NC(=O)CCCN(c2ccc(F)c(F)c2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide?
The InChIKey is UZYVDBWSGXKAFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F2N2O4S/c1-22(2)14-19(16-7-4-5-8-20(16)30-22)25-21(27)9-6-12-26(31(3,28)29)15-10-11-17(23)18(24)13-15/h4-5,7-8,10-11,13,19H,6,9,12,14H2,1-3H3,(H,25,27).
What are the key properties of 4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide?
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide has a molecular weight of 452.52 g/mol, XLogP of 3.93, 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-dimethyl-3,4-dihydrochromen-4-yl)butanamide is sourced from PubChem (CID 133224712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).