(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide

C22H26F2N2O4S — CID 125049385

IUPAC(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C22H26F2N2O4S/c1-13-6-8-16-19(12-22(3,4)30-20(16)10-13)25-21(27)14(2)26(31(5,28)29)15-7-9-17(23)18(24)11-15/h6-11,14,19H,12H2,1-5H3,(H,25,27)/t14-,19-/m0/s1
InChIKeyNUODXGSOMCUDHB-LIRRHRJNSA-N
MW452.52 g/mol
LogP3.85
Rot. Bonds5

About (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide

(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide (PubChem CID 125049385) has the molecular formula C22H26F2N2O4S and a molecular weight of 452.52 g/mol. Its IUPAC name is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
PubChem CID125049385
Molecular FormulaC22H26F2N2O4S
Molecular Weight452.52 g/mol
Exact Mass452.16
IUPAC Name(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
SMILESCc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C22H26F2N2O4S/c1-13-6-8-16-19(12-22(3,4)30-20(16)10-13)25-21(27)14(2)26(31(5,28)29)15-7-9-17(23)18(24)11-15/h6-11,14,19H,12H2,1-5H3,(H,25,27)/t14-,19-/m0/s1
InChIKeyNUODXGSOMCUDHB-LIRRHRJNSA-N
XLogP3.85
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.52
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-(4-methyl-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125042298
2-(3,4-difluoro-N-methylsulfonylanilino)-N-(7-methoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133162672
2-(3-methyl-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132668954
2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 30253193
(2R)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(4S)-2,2,6-trimethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125044093
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 132673839
N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)-2-(4-ethyl-N-methylsulfonylanilino)propanamide
CID 132668988
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125052919
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 133261945
(2S)-2-[methyl(methylsulfonyl)amino]-2-phenyl-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 125064648
2-(4-chlorophenoxy)-N-(2,2,7-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132656172
2-(2-fluorophenyl)-N-[(4R)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100637040

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide?
The IUPAC name of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide (CID 125049385) is (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide.
What is the SMILES notation for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide?
The canonical SMILES for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide is Cc1ccc2c(c1)OC(C)(C)C[C@@H]2NC(=O)[C@H](C)N(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide?
The InChIKey is NUODXGSOMCUDHB-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H26F2N2O4S/c1-13-6-8-16-19(12-22(3,4)30-20(16)10-13)25-21(27)14(2)26(31(5,28)29)15-7-9-17(23)18(24)11-15/h6-11,14,19H,12H2,1-5H3,(H,25,27)/t14-,19-/m0/s1.
What are the key properties of (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide?
(2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide has a molecular weight of 452.52 g/mol, XLogP of 3.85, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(3,4-difluoro-N-methylsulfonylanilino)-N-[(4S)-2,2,7-trimethyl-3,4-dihydrochromen-4-yl]propanamide is sourced from PubChem (CID 125049385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).