N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide

C24H29F3N2O4S — CID 133161026

IUPACN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
SMILESCCC1(CC)CC(NC(=O)C(C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C24H29F3N2O4S/c1-5-23(6-2)15-20(19-12-7-8-13-21(19)33-23)28-22(30)16(3)29(34(4,31)32)18-11-9-10-17(14-18)24(25,26)27/h7-14,16,20H,5-6,15H2,1-4H3,(H,28,30)
InChIKeyDSMUWAHLJKTWPO-UHFFFAOYSA-N
MW498.57 g/mol
LogP5.06
Rot. Bonds7

About N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide (PubChem CID 133161026) has the molecular formula C24H29F3N2O4S and a molecular weight of 498.57 g/mol. Its IUPAC name is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide.

Molecular Properties

Compound NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
PubChem CID133161026
Molecular FormulaC24H29F3N2O4S
Molecular Weight498.57 g/mol
Exact Mass498.18
IUPAC NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
SMILESCCC1(CC)CC(NC(=O)C(C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C24H29F3N2O4S/c1-5-23(6-2)15-20(19-12-7-8-13-21(19)33-23)28-22(30)16(3)29(34(4,31)32)18-11-9-10-17(14-18)24(25,26)27/h7-14,16,20H,5-6,15H2,1-4H3,(H,28,30)
InChIKeyDSMUWAHLJKTWPO-UHFFFAOYSA-N
XLogP5.06
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.57
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125052919
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonylanilino)propanamide
CID 100758794
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonyl-3-nitroanilino)propanamide
CID 125054865
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125061074
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125054372
(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125059757
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100568703
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133160411
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 100516176
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133160364
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133161152
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125052096

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide (CID 133161026) is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide.
What is the SMILES notation for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The canonical SMILES for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide is CCC1(CC)CC(NC(=O)C(C)N(c2cccc(C(F)(F)F)c2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
The InChIKey is DSMUWAHLJKTWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29F3N2O4S/c1-5-23(6-2)15-20(19-12-7-8-13-21(19)33-23)28-22(30)16(3)29(34(4,31)32)18-11-9-10-17(14-18)24(25,26)27/h7-14,16,20H,5-6,15H2,1-4H3,(H,28,30).
What are the key properties of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide?
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide has a molecular weight of 498.57 g/mol, XLogP of 5.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide is sourced from PubChem (CID 133161026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).