3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide

C22H27FN2O4S — CID 44574006

IUPAC3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
SMILESCC1(C)CCc2cc(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc2O1
InChIInChI=1S/C22H27FN2O4S/c1-22(2)11-10-17-12-15(5-8-20(17)29-22)6-9-21(26)24-14-16-4-7-19(18(23)13-16)25-30(3,27)28/h4-5,7-8,12-13,25H,6,9-11,14H2,1-3H3,(H,24,26)
InChIKeySFYAQTJYCBNKMW-UHFFFAOYSA-N
MW434.53 g/mol
LogP3.55
Rot. Bonds7

About 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide

3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide (PubChem CID 44574006) has the molecular formula C22H27FN2O4S and a molecular weight of 434.53 g/mol. Its IUPAC name is 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide.

Molecular Properties

Compound Name3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
PubChem CID44574006
Molecular FormulaC22H27FN2O4S
Molecular Weight434.53 g/mol
Exact Mass434.17
IUPAC Name3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide
SMILESCC1(C)CCc2cc(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc2O1
InChIInChI=1S/C22H27FN2O4S/c1-22(2)11-10-17-12-15(5-8-20(17)29-22)6-9-21(26)24-14-16-4-7-19(18(23)13-16)25-30(3,27)28/h4-5,7-8,12-13,25H,6,9-11,14H2,1-3H3,(H,24,26)
InChIKeySFYAQTJYCBNKMW-UHFFFAOYSA-N
XLogP3.55
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.53
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
The IUPAC name of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide (CID 44574006) is 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide.
What is the SMILES notation for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
The canonical SMILES for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide is CC1(C)CCc2cc(CCC(=O)NCc3ccc(NS(C)(=O)=O)c(F)c3)ccc2O1.
What is the InChIKey of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
The InChIKey is SFYAQTJYCBNKMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O4S/c1-22(2)11-10-17-12-15(5-8-20(17)29-22)6-9-21(26)24-14-16-4-7-19(18(23)13-16)25-30(3,27)28/h4-5,7-8,12-13,25H,6,9-11,14H2,1-3H3,(H,24,26).
What are the key properties of 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide?
3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide has a molecular weight of 434.53 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethyl-3,4-dihydrochromen-6-yl)-N-[[3-fluoro-4-(methanesulfonamido)phenyl]methyl]propanamide is sourced from PubChem (CID 44574006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).