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

C26H36N2O4S — CID 125060067

IUPACN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
SMILESCCc1ccc(N(CCCC(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1
InChIInChI=1S/C26H36N2O4S/c1-5-20-14-16-21(17-15-20)28(33(4,30)31)18-10-13-25(29)27-23-19-26(6-2,7-3)32-24-12-9-8-11-22(23)24/h8-9,11-12,14-17,23H,5-7,10,13,18-19H2,1-4H3,(H,27,29)/t23-/m0/s1
InChIKeyLQPVWBJCHFEBNU-QHCPKHFHSA-N
MW472.65 g/mol
LogP4.99
Rot. Bonds10

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

N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (PubChem CID 125060067) has the molecular formula C26H36N2O4S and a molecular weight of 472.65 g/mol. Its IUPAC name is N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
PubChem CID125060067
Molecular FormulaC26H36N2O4S
Molecular Weight472.65 g/mol
Exact Mass472.24
IUPAC NameN-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
SMILESCCc1ccc(N(CCCC(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1
InChIInChI=1S/C26H36N2O4S/c1-5-20-14-16-21(17-15-20)28(33(4,30)31)18-10-13-25(29)27-23-19-26(6-2,7-3)32-24-12-9-8-11-22(23)24/h8-9,11-12,14-17,23H,5-7,10,13,18-19H2,1-4H3,(H,27,29)/t23-/m0/s1
InChIKeyLQPVWBJCHFEBNU-QHCPKHFHSA-N
XLogP4.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.65
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-fluoro-N-methylsulfonylanilino)butanamide
CID 100768986
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-(4-fluoro-N-methylsulfonylanilino)acetamide
CID 133202258
N-[(4R)-2,2-dimethyl-3,4-dihydrochromen-4-yl]-2-(4-ethyl-N-methylsulfonylanilino)acetamide
CID 30242407
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(4-methoxy-N-methylsulfonylanilino)acetamide
CID 133161552
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-2-(N-methylsulfonyl-4-phenoxyanilino)acetamide
CID 133164016
4-(3,4-difluoro-N-methylsulfonylanilino)-N-(2,2-dimethyl-3,4-dihydrochromen-4-yl)butanamide
CID 133224712
N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]-2-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]acetamide
CID 100759434
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)propanamide
CID 133160348
2-[N-(benzenesulfonyl)anilino]-N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100703847
N-(2,2-diethyl-3,4-dihydrochromen-4-yl)-3-(3,4-dimethylphenyl)propanamide
CID 133185009
2-[N-(benzenesulfonyl)anilino]-N-[(4R)-2,2-diethyl-3,4-dihydrochromen-4-yl]acetamide
CID 100703833

Frequently Asked Questions

What is the IUPAC name of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide (CID 125060067) is N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is CCc1ccc(N(CCCC(=O)N[C@H]2CC(CC)(CC)Oc3ccccc32)S(C)(=O)=O)cc1.
What is the InChIKey of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
The InChIKey is LQPVWBJCHFEBNU-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H36N2O4S/c1-5-20-14-16-21(17-15-20)28(33(4,30)31)18-10-13-25(29)27-23-19-26(6-2,7-3)32-24-12-9-8-11-22(23)24/h8-9,11-12,14-17,23H,5-7,10,13,18-19H2,1-4H3,(H,27,29)/t23-/m0/s1.
What are the key properties of N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide?
N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide has a molecular weight of 472.65 g/mol, XLogP of 4.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4S)-2,2-diethyl-3,4-dihydrochromen-4-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125060067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).