(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

C26H36N2O4S — CID 125052495

IUPAC(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C26H36N2O4S/c1-7-22(28(33(6,30)31)23-16-18(4)14-15-19(23)5)25(29)27-21-17-26(8-2,9-3)32-24-13-11-10-12-20(21)24/h10-16,21-22H,7-9,17H2,1-6H3,(H,27,29)/t21-,22+/m0/s1
InChIKeyGZGAYYGLNHQCKA-FCHUYYIVSA-N
MW472.65 g/mol
LogP5.05
Rot. Bonds8

About (2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide

(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125052495) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is (2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound Name(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
PubChem CID125052495
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC Name(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C26H36N2O4S/c1-7-22(28(33(6,30)31)23-16-18(4)14-15-19(23)5)25(29)27-21-17-26(8-2,9-3)32-24-13-11-10-12-20(21)24/h10-16,21-22H,7-9,17H2,1-6H3,(H,27,29)/t21-,22+/m0/s1
InChIKeyGZGAYYGLNHQCKA-FCHUYYIVSA-N
XLogP5.05
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.65
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,5-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]butanamide
CID 125058684
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 133161152
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 100516176
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 100576805
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133202557
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133160411
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methyl-N-methylsulfonyl-5-nitroanilino)propanamide
CID 125052096
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125052919
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100583251
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133160364
(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-(2,5-dimethylphenoxy)propanamide
CID 133202111

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of (2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide (CID 125052495) is (2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for (2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for (2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is CC[C@H](C(=O)N[C@H]1CC(CC)(CC)Oc2ccccc21)N(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is GZGAYYGLNHQCKA-FCHUYYIVSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-7-22(28(33(6,30)31)23-16-18(4)14-15-19(23)5)25(29)27-21-17-26(8-2,9-3)32-24-13-11-10-12-20(21)24/h10-16,21-22H,7-9,17H2,1-6H3,(H,27,29)/t21-,22+/m0/s1.
What are the key properties of (2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide?
(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 472.65 g/mol, XLogP of 5.05, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125052495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).