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

C25H34N2O6S — CID 125059757

IUPAC(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
SMILESCCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C25H34N2O6S/c1-7-25(8-2)16-20(19-11-9-10-12-21(19)33-25)26-24(28)17(3)27(34(6,29)30)18-13-14-22(31-4)23(15-18)32-5/h9-15,17,20H,7-8,16H2,1-6H3,(H,26,28)/t17-,20-/m0/s1
InChIKeyIENQPXMBAWIZPA-PXNSSMCTSA-N
MW490.62 g/mol
LogP4.06
Rot. Bonds9

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

(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide (PubChem CID 125059757) has the molecular formula C25H34N2O6S and a molecular weight of 490.62 g/mol. Its IUPAC name is (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide.

Molecular Properties

Compound Name(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
PubChem CID125059757
Molecular FormulaC25H34N2O6S
Molecular Weight490.62 g/mol
Exact Mass490.21
IUPAC Name(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide
SMILESCCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc2O1
InChIInChI=1S/C25H34N2O6S/c1-7-25(8-2)16-20(19-11-9-10-12-21(19)33-25)26-24(28)17(3)27(34(6,29)30)18-13-14-22(31-4)23(15-18)32-5/h9-15,17,20H,7-8,16H2,1-6H3,(H,26,28)/t17-,20-/m0/s1
InChIKeyIENQPXMBAWIZPA-PXNSSMCTSA-N
XLogP4.06
TPSA94.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(4-methoxy-N-methylsulfonylanilino)propanamide
CID 100568703
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(2-methoxy-5-methyl-N-methylsulfonylanilino)propanamide
CID 100516176
(2R)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(N-methylsulfonylanilino)propanamide
CID 100758794
(2S)-2-(3,4-dichloro-N-methylsulfonylanilino)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125061074
(2S)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3-methyl-N-methylsulfonylanilino)propanamide
CID 125052919
(2S)-2-(4-chloro-N-methylsulfonylanilino)-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]propanamide
CID 125054372
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)-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-methoxy-N-methylsulfonyl-5-nitroanilino)butanamide
CID 100583251

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide?
The IUPAC name of (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide (CID 125059757) is (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide.
What is the SMILES notation for (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide?
The canonical SMILES for (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide is CCC1(CC)C[C@H](NC(=O)[C@H](C)N(c2ccc(OC)c(OC)c2)S(C)(=O)=O)c2ccccc2O1.
What is the InChIKey of (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide?
The InChIKey is IENQPXMBAWIZPA-PXNSSMCTSA-N. The full InChI is InChI=1S/C25H34N2O6S/c1-7-25(8-2)16-20(19-11-9-10-12-21(19)33-25)26-24(28)17(3)27(34(6,29)30)18-13-14-22(31-4)23(15-18)32-5/h9-15,17,20H,7-8,16H2,1-6H3,(H,26,28)/t17-,20-/m0/s1.
What are the key properties of (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide?
(2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide has a molecular weight of 490.62 g/mol, XLogP of 4.06, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-(3,4-dimethoxy-N-methylsulfonylanilino)propanamide is sourced from PubChem (CID 125059757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).