(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide

C24H32N2O4S — CID 125052919

IUPAC(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cccc(C)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C24H32N2O4S/c1-6-24(7-2)16-21(20-13-8-9-14-22(20)30-24)25-23(27)18(4)26(31(5,28)29)19-12-10-11-17(3)15-19/h8-15,18,21H,6-7,16H2,1-5H3,(H,25,27)/t18-,21+/m0/s1
InChIKeyKDANLNLRKBBTQG-GHTZIAJQSA-N
MW444.60 g/mol
LogP4.35
Rot. Bonds7

About (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide

(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide (PubChem CID 125052919) has the molecular formula C24H32N2O4S and a molecular weight of 444.60 g/mol. Its IUPAC name is (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
PubChem CID125052919
Molecular FormulaC24H32N2O4S
Molecular Weight444.60 g/mol
Exact Mass444.21
IUPAC Name(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
SMILESCCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cccc(C)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C24H32N2O4S/c1-6-24(7-2)16-21(20-13-8-9-14-22(20)30-24)25-23(27)18(4)26(31(5,28)29)19-12-10-11-17(3)15-19/h8-15,18,21H,6-7,16H2,1-5H3,(H,25,27)/t18-,21+/m0/s1
InChIKeyKDANLNLRKBBTQG-GHTZIAJQSA-N
XLogP4.35
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonylanilino)propanamide
CID 100758794
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]propanamide
CID 133161026
(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
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 100516176
(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
2-(3-methyl-N-methylsulfonylanilino)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)propanamide
CID 132668954
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133160411
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 133161092
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133160364

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide (CID 125052919) is (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide is CCC1(CC)C[C@@H](NC(=O)[C@H](C)N(c2cccc(C)c2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
The InChIKey is KDANLNLRKBBTQG-GHTZIAJQSA-N. The full InChI is InChI=1S/C24H32N2O4S/c1-6-24(7-2)16-21(20-13-8-9-14-22(20)30-24)25-23(27)18(4)26(31(5,28)29)19-12-10-11-17(3)15-19/h8-15,18,21H,6-7,16H2,1-5H3,(H,25,27)/t18-,21+/m0/s1.
What are the key properties of (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide?
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide has a molecular weight of 444.60 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125052919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).