N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide

C18H21F3N2O4S — CID 19387292

IUPACN-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide
SMILESCC1(C)Oc2ccc(C(F)(F)F)cc2C(N2CCCC2=O)=C1CNS(C)(=O)=O
InChIInChI=1S/C18H21F3N2O4S/c1-17(2)13(10-22-28(3,25)26)16(23-8-4-5-15(23)24)12-9-11(18(19,20)21)6-7-14(12)27-17/h6-7,9,22H,4-5,8,10H2,1-3H3
InChIKeyTTXIZFUWZUVDHL-UHFFFAOYSA-N
MW418.44 g/mol
LogP2.76
Rot. Bonds4

About N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide

N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide (PubChem CID 19387292) has the molecular formula C18H21F3N2O4S and a molecular weight of 418.44 g/mol. Its IUPAC name is N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide.

Molecular Properties

Compound NameN-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide
PubChem CID19387292
Molecular FormulaC18H21F3N2O4S
Molecular Weight418.44 g/mol
Exact Mass418.12
IUPAC NameN-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide
SMILESCC1(C)Oc2ccc(C(F)(F)F)cc2C(N2CCCC2=O)=C1CNS(C)(=O)=O
InChIInChI=1S/C18H21F3N2O4S/c1-17(2)13(10-22-28(3,25)26)16(23-8-4-5-15(23)24)12-9-11(18(19,20)21)6-7-14(12)27-17/h6-7,9,22H,4-5,8,10H2,1-3H3
InChIKeyTTXIZFUWZUVDHL-UHFFFAOYSA-N
XLogP2.76
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.44
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-[(methoxyamino)methyl]-2,2-dimethyl-6-(trifluoromethyl)chromen-4-yl]pyrrolidin-2-one
CID 19387153
methyl N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]carbamate
CID 19387169
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(1,1,2,2,2-pentafluoroethyl)chromen-3-yl]methyl]-N-methoxyformamide
CID 19387048
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-2,2,2-trifluoroacetamide
CID 19387070
3-(ethylaminomethyl)-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromene-6-carbonitrile
CID 19386906
methyl N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]carbamate
CID 19387110
1-[3-[[hydroxy(methyl)amino]methyl]-2,2-dimethyl-6-nitrochromen-4-yl]pyrrolidin-2-one
CID 19387042
1-[[2,2-dimethyl-6-nitro-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-3-ethylthiourea
CID 19387181
3-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-1-ethyl-1-methylurea
CID 67784361
N-[[6-cyano-2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)chromen-3-yl]methyl]-N-hydroxyformamide
CID 19387208
N-[[2,2-dimethyl-4-(3-oxo-1H-isoindol-2-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]-N-methoxyformamide
CID 19387257
1-(3-hydroxy-2,2-dimethyl-6-prop-1-ynylchromen-4-yl)pyrrolidin-2-one
CID 67921687

Frequently Asked Questions

What is the IUPAC name of N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide?
The IUPAC name of N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide (CID 19387292) is N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide.
What is the SMILES notation for N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide?
The canonical SMILES for N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide is CC1(C)Oc2ccc(C(F)(F)F)cc2C(N2CCCC2=O)=C1CNS(C)(=O)=O.
What is the InChIKey of N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide?
The InChIKey is TTXIZFUWZUVDHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21F3N2O4S/c1-17(2)13(10-22-28(3,25)26)16(23-8-4-5-15(23)24)12-9-11(18(19,20)21)6-7-14(12)27-17/h6-7,9,22H,4-5,8,10H2,1-3H3.
What are the key properties of N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide?
N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide has a molecular weight of 418.44 g/mol, XLogP of 2.76, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,2-dimethyl-4-(2-oxopyrrolidin-1-yl)-6-(trifluoromethyl)chromen-3-yl]methyl]methanesulfonamide is sourced from PubChem (CID 19387292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).