N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide

C25H34N2O5S — CID 133160411

IUPACN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NC1CC(CC)(CC)Oc2ccccc21)N(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C25H34N2O5S/c1-6-22(27(33(5,29)30)18-12-11-13-19(16-18)31-4)24(28)26-21-17-25(7-2,8-3)32-23-15-10-9-14-20(21)23/h9-16,21-22H,6-8,17H2,1-5H3,(H,26,28)
InChIKeyCZSCDQSXBYZFSN-UHFFFAOYSA-N
MW474.62 g/mol
LogP4.44
Rot. Bonds9

About N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide

N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 133160411) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID133160411
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC NameN-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCC(C(=O)NC1CC(CC)(CC)Oc2ccccc21)N(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C25H34N2O5S/c1-6-22(27(33(5,29)30)18-12-11-13-19(16-18)31-4)24(28)26-21-17-25(7-2,8-3)32-23-15-10-9-14-20(21)23/h9-16,21-22H,6-8,17H2,1-5H3,(H,26,28)
InChIKeyCZSCDQSXBYZFSN-UHFFFAOYSA-N
XLogP4.44
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(N-methylsulfonyl-3-nitroanilino)butanamide
CID 133160364
(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
(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-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100568703
(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
CID 125059757
(2R)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2,5-dimethyl-N-methylsulfonylanilino)butanamide
CID 125052495
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100583251
(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

Frequently Asked Questions

What is the IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 133160411) is N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide is CCC(C(=O)NC1CC(CC)(CC)Oc2ccccc21)N(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is CZSCDQSXBYZFSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c1-6-22(27(33(5,29)30)18-12-11-13-19(16-18)31-4)24(28)26-21-17-25(7-2,8-3)32-23-15-10-9-14-20(21)23/h9-16,21-22H,6-8,17H2,1-5H3,(H,26,28).
What are the key properties of N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 474.62 g/mol, XLogP of 4.44, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 133160411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).